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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/terramut-57cb2a38/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/terramut-57cb2a38/inputs/seq.fa: 1 curr_seq: _UGAGUGUGAGUGUGAGUGUGAGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGUGUGAGUGUGAGUGUGAGUG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -91.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.833631 (E_RNA) where: Base-Base interactions energy: -2.574 where: short stacking energy: -2.574 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -147.293574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293574 (E_RNA) where: Base-Base interactions energy: -62.521 where: short stacking energy: -57.616 Base-Backbone interact. energy: 0.505 local terms energy: -85.278146 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -133.089404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.089404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089404 (E_RNA) where: Base-Base interactions energy: -72.320 where: short stacking energy: -37.673 Base-Backbone interact. energy: 1.066 local terms energy: -61.834689 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -6.100 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -136.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807162 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.124 local terms energy: -81.371084 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -104.499091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.499091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.499091 (E_RNA) where: Base-Base interactions energy: -42.699 where: short stacking energy: -42.631 Base-Backbone interact. energy: -2.413 local terms energy: -59.386305 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -4.389 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -128.210490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.210490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.210490 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.014 local terms energy: -57.795546 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -108.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.225438 (E_RNA) where: Base-Base interactions energy: -46.217 where: short stacking energy: -40.546 Base-Backbone interact. energy: -0.198 local terms energy: -61.811252 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -9.944 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -94.851460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.851460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.851460 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.033 local terms energy: -58.600050 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -92.029549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029549 (E_RNA) where: Base-Base interactions energy: -4.309 where: short stacking energy: -4.309 Base-Backbone interact. energy: -0.000 local terms energy: -87.720281 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -92.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.024652 (E_RNA) where: Base-Base interactions energy: -4.304 where: short stacking energy: -4.304 Base-Backbone interact. energy: -0.000 local terms energy: -87.720281 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -91.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.678966 (E_RNA) where: Base-Base interactions energy: -3.959 where: short stacking energy: -3.959 Base-Backbone interact. energy: -0.000 local terms energy: -87.720281 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -149.489792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.489792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.489792 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.040 local terms energy: -77.456099 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -138.182230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.182230 (E_RNA) where: Base-Base interactions energy: -64.431 where: short stacking energy: -51.767 Base-Backbone interact. energy: -1.852 local terms energy: -71.899177 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -130.010771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.010771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.010771 (E_RNA) where: Base-Base interactions energy: -59.750 where: short stacking energy: -56.855 Base-Backbone interact. energy: 0.364 local terms energy: -70.624917 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -125.096607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.096607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.096607 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -50.181 Base-Backbone interact. energy: -0.090 local terms energy: -70.327118 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -8.713 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -117.866532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866532 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -50.967 Base-Backbone interact. energy: -0.002 local terms energy: -66.897844 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -10.197 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -101.459452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.459452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.459452 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -33.954 Base-Backbone interact. energy: -1.936 local terms energy: -58.272195 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.255 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -103.561847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.561847 (E_RNA) where: Base-Base interactions energy: -46.840 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.296 local terms energy: -56.426655 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -91.466898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.466898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.466898 (E_RNA) where: Base-Base interactions energy: -33.444 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.199 local terms energy: -57.823828 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.201 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.983600 (E_RNA) where: Base-Base interactions energy: -33.683 where: short stacking energy: -33.683 Base-Backbone interact. energy: -1.437 local terms energy: -51.862870 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -3.376 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -84.673733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.673733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.673733 (E_RNA) where: Base-Base interactions energy: -27.876 where: short stacking energy: -17.379 Base-Backbone interact. energy: 0.759 local terms energy: -57.556751 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -1.818 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -174.565820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.565820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.565820 (E_RNA) where: Base-Base interactions energy: -90.915 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.005 local terms energy: -83.646455 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -22.198 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -131.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.393417 (E_RNA) where: Base-Base interactions energy: -65.431 where: short stacking energy: -44.601 Base-Backbone interact. energy: 0.113 local terms energy: -66.076115 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -5.394 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -134.937286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.937286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.937286 (E_RNA) where: Base-Base interactions energy: -52.711 where: short stacking energy: -52.651 Base-Backbone interact. energy: -0.046 local terms energy: -82.180570 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -105.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784793 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.101 local terms energy: -55.887418 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -113.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653076 (E_RNA) where: Base-Base interactions energy: -39.604 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.175 local terms energy: -73.873955 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -101.237795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.237795 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -35.395 Base-Backbone interact. energy: -0.131 local terms energy: -57.580672 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -5.685 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -96.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.539483 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -35.860 Base-Backbone interact. energy: -2.424 local terms energy: -58.031339 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -95.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335921 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.077 local terms energy: -55.239507 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -87.509600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.509600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.509600 (E_RNA) where: Base-Base interactions energy: -23.589 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.166 local terms energy: -63.755131 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -3.458 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.650367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650367 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.614 local terms energy: -58.825769 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -165.894064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.894064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.894064 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.001 local terms energy: -78.240774 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -20.216 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: 5 Temperature: 0.950000 Total energy: -143.809329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.809329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.809329 (E_RNA) where: Base-Base interactions energy: -68.587 where: short stacking energy: -58.146 Base-Backbone interact. energy: -1.217 local terms energy: -74.004971 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -116.406663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.406663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.406663 (E_RNA) where: Base-Base interactions energy: -36.897 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.324 local terms energy: -79.186037 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -10.501 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: 5 Temperature: 1.050000 Total energy: -119.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357611 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -31.951 Base-Backbone interact. energy: -0.241 local terms energy: -59.852963 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -110.815647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.815647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.815647 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.074 local terms energy: -51.381389 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -115.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.892707 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.174 local terms energy: -60.667468 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -99.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.932977 (E_RNA) where: Base-Base interactions energy: -37.710 where: short stacking energy: -37.006 Base-Backbone interact. energy: 0.696 local terms energy: -62.919120 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -0.764 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -106.261538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.261538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.261538 (E_RNA) where: Base-Base interactions energy: -41.121 where: short stacking energy: -32.909 Base-Backbone interact. energy: -0.150 local terms energy: -64.990282 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -87.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.445545 (E_RNA) where: Base-Base interactions energy: -29.016 where: short stacking energy: -23.753 Base-Backbone interact. energy: -0.912 local terms energy: -57.517705 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -88.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.507035 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -26.332 Base-Backbone interact. energy: 1.132 local terms energy: -59.196235 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -165.066545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.066545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.066545 (E_RNA) where: Base-Base interactions energy: -88.307 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.000 local terms energy: -76.758814 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -12.625 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: 6 Temperature: 0.950000 Total energy: -152.681318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.681318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.681318 (E_RNA) where: Base-Base interactions energy: -78.676 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.055 local terms energy: -73.950480 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -116.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458306 (E_RNA) where: Base-Base interactions energy: -51.623 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.385 local terms energy: -64.449986 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -126.085687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.085687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.085687 (E_RNA) where: Base-Base interactions energy: -58.561 where: short stacking energy: -38.445 Base-Backbone interact. energy: -1.617 local terms energy: -65.907933 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -125.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.022226 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.184 local terms energy: -60.648249 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -105.185144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.185144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185144 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.055 local terms energy: -62.857325 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -107.913689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.913689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.913689 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.413 local terms energy: -60.556498 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -6.062 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -96.177483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.177483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.177483 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.001 local terms energy: -58.022991 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -82.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.534766 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.408 local terms energy: -51.067675 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: 1.612 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -95.510917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.510917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510917 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -35.895 Base-Backbone interact. energy: 0.402 local terms energy: -58.655065 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -157.089340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.089340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.089340 (E_RNA) where: Base-Base interactions energy: -80.606 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.007 local terms energy: -76.476260 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -149.771643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.771643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.771643 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -48.083 Base-Backbone interact. energy: 2.468 local terms energy: -81.777531 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -144.614571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.614571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614571 (E_RNA) where: Base-Base interactions energy: -76.600 where: short stacking energy: -57.032 Base-Backbone interact. energy: -1.625 local terms energy: -66.389597 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -124.794289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.794289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.794289 (E_RNA) where: Base-Base interactions energy: -47.981 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.518 local terms energy: -76.295026 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -111.977436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.977436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.977436 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -41.692 Base-Backbone interact. energy: -1.808 local terms energy: -68.477135 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -6.965 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: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -144.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.511766 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -45.529 Base-Backbone interact. energy: -0.942 local terms energy: -72.448635 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -10.179 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -98.500303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.500303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.500303 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.175 local terms energy: -61.019770 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 3.146 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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -104.188516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188516 (E_RNA) where: Base-Base interactions energy: -42.382 where: short stacking energy: -35.630 Base-Backbone interact. energy: 0.318 local terms energy: -62.124083 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -88.407014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.407014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.407014 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -34.971 Base-Backbone interact. energy: 1.296 local terms energy: -53.150980 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -80.549465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.549465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.549465 (E_RNA) where: Base-Base interactions energy: -25.440 where: short stacking energy: -22.127 Base-Backbone interact. energy: -0.087 local terms energy: -55.021954 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -168.697406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697406 (E_RNA) where: Base-Base interactions energy: -95.619 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.091 local terms energy: -72.987162 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -136.662604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.662604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.662604 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -51.741 Base-Backbone interact. energy: -1.111 local terms energy: -66.431535 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -115.951857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.951857 (E_RNA) where: Base-Base interactions energy: -47.912 where: short stacking energy: -41.915 Base-Backbone interact. energy: -0.155 local terms energy: -67.885514 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -122.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486619 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.162 local terms energy: -65.350791 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -9.269 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: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -130.571006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571006 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.732 local terms energy: -56.949828 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -104.162874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.162874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.162874 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.052 local terms energy: -63.436501 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -87.886467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.886467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.886467 (E_RNA) where: Base-Base interactions energy: -28.928 where: short stacking energy: -28.175 Base-Backbone interact. energy: -0.316 local terms energy: -58.642776 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -95.988944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.988944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.988944 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -36.107 Base-Backbone interact. energy: 0.053 local terms energy: -57.272045 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -94.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.040324 (E_RNA) where: Base-Base interactions energy: -29.567 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.159 local terms energy: -64.314171 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -84.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.594786 (E_RNA) where: Base-Base interactions energy: -25.583 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.159 local terms energy: -58.852870 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -169.314266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.314266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.314266 (E_RNA) where: Base-Base interactions energy: -89.305 where: short stacking energy: -56.006 Base-Backbone interact. energy: 0.365 local terms energy: -80.374337 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -15.593 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -126.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.679241 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -48.555 Base-Backbone interact. energy: -1.196 local terms energy: -64.599721 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -134.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765744 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -56.064 Base-Backbone interact. energy: -0.073 local terms energy: -71.505643 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -128.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.460373 (E_RNA) where: Base-Base interactions energy: -60.126 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.027 local terms energy: -68.306972 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -120.288056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.288056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.288056 (E_RNA) where: Base-Base interactions energy: -55.684 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.864 local terms energy: -63.740120 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -107.377763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.377763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.377763 (E_RNA) where: Base-Base interactions energy: -48.773 where: short stacking energy: -31.907 Base-Backbone interact. energy: 1.028 local terms energy: -59.632381 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -112.818817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.818817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.818817 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -41.644 Base-Backbone interact. energy: -0.109 local terms energy: -63.878707 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -95.847604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.847604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.847604 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.241 local terms energy: -59.921988 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -93.287643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287643 (E_RNA) where: Base-Base interactions energy: -32.310 where: short stacking energy: -32.310 Base-Backbone interact. energy: -0.145 local terms energy: -60.832627 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -9.648 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -91.485056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.485056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.485056 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -38.382 Base-Backbone interact. energy: 2.101 local terms energy: -55.203285 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -194.881581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.881581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.881581 (E_RNA) where: Base-Base interactions energy: -112.142 where: short stacking energy: -67.253 Base-Backbone interact. energy: -0.461 local terms energy: -82.279354 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -136.378142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.378142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.378142 (E_RNA) where: Base-Base interactions energy: -59.337 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.031 local terms energy: -77.010097 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -129.525554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.525554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.525554 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.006 local terms energy: -65.752969 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -12.346 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -116.069249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.069249 (E_RNA) where: Base-Base interactions energy: -46.227 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.029 local terms energy: -69.812960 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -11.087 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -107.906595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906595 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.007 local terms energy: -67.529456 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -114.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.047374 (E_RNA) where: Base-Base interactions energy: -55.466 where: short stacking energy: -32.865 Base-Backbone interact. energy: -0.138 local terms energy: -58.443103 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -108.146451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146451 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -38.880 Base-Backbone interact. energy: -0.371 local terms energy: -66.306569 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -11.170 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -106.332057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.332057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.332057 (E_RNA) where: Base-Base interactions energy: -45.693 where: short stacking energy: -45.693 Base-Backbone interact. energy: 0.615 local terms energy: -61.254385 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -8.865 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -83.942649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.942649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.942649 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.535 local terms energy: -43.308276 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -1.306 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -78.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.903653 (E_RNA) where: Base-Base interactions energy: -30.166 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.190 local terms energy: -48.546718 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -194.763243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.763243 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.097 local terms energy: -79.929146 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -21.807 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: 11 Temperature: 0.950000 Total energy: -144.007055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.007055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.007055 (E_RNA) where: Base-Base interactions energy: -67.615 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.312 local terms energy: -76.080050 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -133.213410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.213410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.213410 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -47.706 Base-Backbone interact. energy: -0.064 local terms energy: -72.465090 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -13.736 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -129.699155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699155 (E_RNA) where: Base-Base interactions energy: -58.749 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.013 local terms energy: -70.937263 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -98.878462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878462 (E_RNA) where: Base-Base interactions energy: -32.371 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.206 local terms energy: -66.300799 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.853634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.853634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.853634 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.079 local terms energy: -60.593381 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -103.039904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.039904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.039904 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.124 local terms energy: -58.855763 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -88.825159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.825159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.825159 (E_RNA) where: Base-Base interactions energy: -39.268 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.442 local terms energy: -49.115436 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -2.267 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -93.997384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.997384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.997384 (E_RNA) where: Base-Base interactions energy: -31.946 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.636 local terms energy: -61.415488 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -87.495605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.495605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495605 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -35.429 Base-Backbone interact. energy: -0.274 local terms energy: -52.292324 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -193.781696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.781696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.781696 (E_RNA) where: Base-Base interactions energy: -116.288 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.746 local terms energy: -76.747206 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -147.067069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.067069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.067069 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.633 local terms energy: -76.491154 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -132.904236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.904236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.904236 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -40.823 Base-Backbone interact. energy: -3.213 local terms energy: -63.648935 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -119.507230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.507230 (E_RNA) where: Base-Base interactions energy: -60.057 where: short stacking energy: -40.110 Base-Backbone interact. energy: -1.064 local terms energy: -58.386911 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -111.912525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.912525 (E_RNA) where: Base-Base interactions energy: -44.639 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.095 local terms energy: -67.178538 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.407175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.407175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.407175 (E_RNA) where: Base-Base interactions energy: -37.975 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.114 local terms energy: -64.317547 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.532 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: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -106.499604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.499604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499604 (E_RNA) where: Base-Base interactions energy: -47.613 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.217 local terms energy: -58.669973 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -112.003716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.003716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.003716 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -37.286 Base-Backbone interact. energy: 1.679 local terms energy: -66.541837 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -85.656182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.656182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.656182 (E_RNA) where: Base-Base interactions energy: -30.543 where: short stacking energy: -27.146 Base-Backbone interact. energy: 0.656 local terms energy: -55.768497 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -76.419939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.419939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.419939 (E_RNA) where: Base-Base interactions energy: -21.556 where: short stacking energy: -11.212 Base-Backbone interact. energy: 0.150 local terms energy: -55.014424 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -203.378450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.378450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.378450 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.662 local terms energy: -81.587625 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -151.458523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.458523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.458523 (E_RNA) where: Base-Base interactions energy: -74.403 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.187 local terms energy: -76.869098 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -147.024523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.024523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.024523 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -44.807 Base-Backbone interact. energy: -1.021 local terms energy: -69.633019 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -139.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.194428 (E_RNA) where: Base-Base interactions energy: -59.781 where: short stacking energy: -56.191 Base-Backbone interact. energy: -0.073 local terms energy: -79.341245 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -119.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.584541 (E_RNA) where: Base-Base interactions energy: -51.621 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.077 local terms energy: -67.886821 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -116.298914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.298914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.298914 (E_RNA) where: Base-Base interactions energy: -50.447 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.008 local terms energy: -65.843938 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -113.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.684540 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -47.774 Base-Backbone interact. energy: 0.756 local terms energy: -66.665927 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -11.328 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -93.550112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.550112 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.186 local terms energy: -55.976441 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -87.984880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.984880 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.085 local terms energy: -53.664496 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -81.169409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.169409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.169409 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -10.897 Base-Backbone interact. energy: -0.463 local terms energy: -40.765207 where: bonds (distance) C4'-P energy: -6.688 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -202.784306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.784306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.784306 (E_RNA) where: Base-Base interactions energy: -120.163 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.157 local terms energy: -82.464943 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -169.160677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.160677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.160677 (E_RNA) where: Base-Base interactions energy: -87.746 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.970 local terms energy: -80.444760 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -15.086 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -130.241686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.241686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.241686 (E_RNA) where: Base-Base interactions energy: -67.528 where: short stacking energy: -44.371 Base-Backbone interact. energy: 0.545 local terms energy: -63.258934 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -130.414750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.414750 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.113 local terms energy: -69.955547 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -120.448279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448279 (E_RNA) where: Base-Base interactions energy: -54.048 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.086 local terms energy: -66.313615 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -97.480963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.480963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.480963 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.461 local terms energy: -62.125927 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -7.874 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -90.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.555956 (E_RNA) where: Base-Base interactions energy: -34.797 where: short stacking energy: -34.571 Base-Backbone interact. energy: -0.428 local terms energy: -55.331226 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -91.785721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.785721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.785721 (E_RNA) where: Base-Base interactions energy: -33.356 where: short stacking energy: -30.012 Base-Backbone interact. energy: -0.159 local terms energy: -58.271591 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -80.556611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556611 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.170 local terms energy: -48.555553 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -5.494 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: 1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -77.320671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.320671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.320671 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.115 local terms energy: -50.686633 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -180.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.733301 (E_RNA) where: Base-Base interactions energy: -98.577 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.116 local terms energy: -82.039601 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -159.482973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.482973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.482973 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -53.395 Base-Backbone interact. energy: -0.110 local terms energy: -74.189448 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -137.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.463046 (E_RNA) where: Base-Base interactions energy: -63.915 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.070 local terms energy: -73.477539 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -123.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200566 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -52.972 Base-Backbone interact. energy: -0.078 local terms energy: -67.078702 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -10.564 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -115.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.921722 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.138 local terms energy: -68.814323 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -105.932217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.932217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.932217 (E_RNA) where: Base-Base interactions energy: -52.454 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.105 local terms energy: -53.373788 where: bonds (distance) C4'-P energy: -5.034 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -12.883 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -101.102398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.102398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.102398 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.704 local terms energy: -53.977636 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -98.676986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.676986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.676986 (E_RNA) where: Base-Base interactions energy: -31.569 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.701 local terms energy: -66.407577 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -8.882 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -89.412935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.412935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.412935 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -28.291 Base-Backbone interact. energy: -0.622 local terms energy: -54.353851 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -91.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.674839 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -23.683 Base-Backbone interact. energy: 0.751 local terms energy: -63.447045 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -168.198400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.198400 (E_RNA) where: Base-Base interactions energy: -90.574 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.256 local terms energy: -77.368253 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -198.443072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443072 (E_RNA) where: Base-Base interactions energy: -119.299 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.086 local terms energy: -79.058194 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -111.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.520355 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.188 local terms energy: -62.716550 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -4.832 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -114.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.309730 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -46.296 Base-Backbone interact. energy: 0.132 local terms energy: -68.145528 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.690 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -113.167680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.167680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.167680 (E_RNA) where: Base-Base interactions energy: -45.773 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.529 local terms energy: -66.866115 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -104.985627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.985627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.985627 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.113 local terms energy: -66.497764 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -7.856 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: 16 Temperature: 1.200000 Total energy: -97.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741236 (E_RNA) where: Base-Base interactions energy: -42.538 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.715 local terms energy: -54.487639 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -7.810 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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -87.273018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.273018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.273018 (E_RNA) where: Base-Base interactions energy: -25.335 where: short stacking energy: -25.335 Base-Backbone interact. energy: -0.163 local terms energy: -61.774597 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.163 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -92.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.725241 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.140 local terms energy: -60.318150 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -88.625076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625076 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -32.702 Base-Backbone interact. energy: 10.384 local terms energy: -53.713155 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -181.002141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.002141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.002141 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.338 local terms energy: -85.633765 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -208.186023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.186023 (E_RNA) where: Base-Base interactions energy: -120.972 where: short stacking energy: -68.079 Base-Backbone interact. energy: -1.285 local terms energy: -85.928421 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -134.728348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.728348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728348 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.018 local terms energy: -79.851142 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -129.504972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504972 (E_RNA) where: Base-Base interactions energy: -61.280 where: short stacking energy: -50.388 Base-Backbone interact. energy: -0.772 local terms energy: -67.453317 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -14.459 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -107.857016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857016 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.120 local terms energy: -64.149970 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -102.634175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.634175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.634175 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.501 local terms energy: -66.538325 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -104.486025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.486025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.486025 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -42.043 Base-Backbone interact. energy: -0.550 local terms energy: -58.384814 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -6.118 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -98.879034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.879034 (E_RNA) where: Base-Base interactions energy: -39.682 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.123 local terms energy: -59.073322 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -95.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.524999 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.151 local terms energy: -59.638812 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -2.687 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -99.801535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.801535 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.037 local terms energy: -58.214880 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -207.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.975605 (E_RNA) where: Base-Base interactions energy: -124.055 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.660 local terms energy: -83.261200 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -184.393864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.393864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.393864 (E_RNA) where: Base-Base interactions energy: -110.381 where: short stacking energy: -75.232 Base-Backbone interact. energy: 0.459 local terms energy: -74.471438 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -9.915 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -124.923657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.923657 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.257 local terms energy: -75.393311 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -9.091 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -129.095892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.095892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.095892 (E_RNA) where: Base-Base interactions energy: -56.717 where: short stacking energy: -56.717 Base-Backbone interact. energy: 0.701 local terms energy: -73.079904 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -106.915316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.915316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.915316 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.066 local terms energy: -64.903636 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -108.272336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.272336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.272336 (E_RNA) where: Base-Base interactions energy: -38.575 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.893 local terms energy: -68.804443 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -9.010 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: 18 Temperature: 1.200000 Total energy: -93.852021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852021 (E_RNA) where: Base-Base interactions energy: -27.210 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.147 local terms energy: -66.495451 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -95.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.747426 (E_RNA) where: Base-Base interactions energy: -39.082 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.633 local terms energy: -56.032176 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -81.874704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.874704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.874704 (E_RNA) where: Base-Base interactions energy: -25.144 where: short stacking energy: -24.944 Base-Backbone interact. energy: -0.957 local terms energy: -55.773618 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -14.005 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -81.514043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514043 (E_RNA) where: Base-Base interactions energy: -31.296 where: short stacking energy: -31.296 Base-Backbone interact. energy: 0.348 local terms energy: -50.565562 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 0.314 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -204.160728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.160728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160728 (E_RNA) where: Base-Base interactions energy: -126.863 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.004 local terms energy: -77.294367 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -146.692481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.692481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.692481 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -54.425 Base-Backbone interact. energy: -0.316 local terms energy: -65.104192 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -151.465938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.465938 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.042 local terms energy: -68.876719 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -115.459317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.459317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.459317 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.089 local terms energy: -68.017808 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -108.952420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.952420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.952420 (E_RNA) where: Base-Base interactions energy: -44.895 where: short stacking energy: -38.240 Base-Backbone interact. energy: -0.250 local terms energy: -63.807809 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -8.296 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -112.626096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.626096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.626096 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.415 local terms energy: -69.159357 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -100.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.707221 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.677 local terms energy: -51.193699 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -5.432 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -96.497661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.497661 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.323 local terms energy: -56.422877 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -4.309 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -91.251432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.251432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.251432 (E_RNA) where: Base-Base interactions energy: -48.384 where: short stacking energy: -29.691 Base-Backbone interact. energy: -0.332 local terms energy: -42.535461 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: 4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -80.697953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.697953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.697953 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.243 Base-Backbone interact. energy: -0.168 local terms energy: -53.249328 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -210.713187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.713187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.713187 (E_RNA) where: Base-Base interactions energy: -123.980 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.286 local terms energy: -86.447164 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -163.433258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.433258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.433258 (E_RNA) where: Base-Base interactions energy: -91.770 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.411 local terms energy: -71.252153 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -169.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.120985 (E_RNA) where: Base-Base interactions energy: -83.338 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.704 local terms energy: -85.079388 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -115.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.300119 (E_RNA) where: Base-Base interactions energy: -46.187 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.482 local terms energy: -68.631076 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -113.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.664571 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.006 local terms energy: -62.696288 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -8.714 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -113.911994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.911994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911994 (E_RNA) where: Base-Base interactions energy: -56.746 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.023 local terms energy: -57.143295 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -6.863 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -96.277879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.277879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.277879 (E_RNA) where: Base-Base interactions energy: -43.272 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.181 local terms energy: -52.824126 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -5.495 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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -101.152657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152657 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -35.924 Base-Backbone interact. energy: -0.107 local terms energy: -62.111515 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -87.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.813712 (E_RNA) where: Base-Base interactions energy: -26.162 where: short stacking energy: -23.423 Base-Backbone interact. energy: 0.398 local terms energy: -62.049643 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -84.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.136163 (E_RNA) where: Base-Base interactions energy: -37.285 where: short stacking energy: -31.732 Base-Backbone interact. energy: 1.202 local terms energy: -48.053059 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -219.334577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.334577 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -73.510 Base-Backbone interact. energy: -0.002 local terms energy: -86.082841 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -169.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.422232 (E_RNA) where: Base-Base interactions energy: -88.237 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.084 local terms energy: -81.100974 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -156.333931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.333931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.333931 (E_RNA) where: Base-Base interactions energy: -80.817 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.361 local terms energy: -75.155865 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -107.644826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644826 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -31.280 Base-Backbone interact. energy: 0.132 local terms energy: -66.092105 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -4.264 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -115.332232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.332232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.332232 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.039 local terms energy: -65.148687 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -7.277 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -112.235618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.235618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.235618 (E_RNA) where: Base-Base interactions energy: -50.598 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.198 local terms energy: -61.439662 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -104.996232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.996232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.996232 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -28.884 Base-Backbone interact. energy: -0.418 local terms energy: -53.548824 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.843115 (E_RNA) where: Base-Base interactions energy: -36.808 where: short stacking energy: -29.262 Base-Backbone interact. energy: 0.053 local terms energy: -59.088767 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -3.339 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -103.496243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.496243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496243 (E_RNA) where: Base-Base interactions energy: -45.430 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.742 local terms energy: -57.323695 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: 2.504 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -99.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.234157 (E_RNA) where: Base-Base interactions energy: -45.368 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.301 local terms energy: -53.565434 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -210.606072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.606072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606072 (E_RNA) where: Base-Base interactions energy: -128.318 where: short stacking energy: -72.349 Base-Backbone interact. energy: -1.870 local terms energy: -80.418243 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -177.925751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.925751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.925751 (E_RNA) where: Base-Base interactions energy: -97.875 where: short stacking energy: -60.497 Base-Backbone interact. energy: -0.099 local terms energy: -79.951951 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -16.049 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -151.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343785 (E_RNA) where: Base-Base interactions energy: -77.677 where: short stacking energy: -55.470 Base-Backbone interact. energy: 0.812 local terms energy: -74.479177 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -122.445696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.445696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.445696 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -45.420 Base-Backbone interact. energy: -1.007 local terms energy: -76.076530 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -11.793 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -113.863207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.863207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.863207 (E_RNA) where: Base-Base interactions energy: -48.955 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.487 local terms energy: -64.421432 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -8.703 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -111.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.936389 (E_RNA) where: Base-Base interactions energy: -41.264 where: short stacking energy: -39.884 Base-Backbone interact. energy: -0.124 local terms energy: -70.548896 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -109.763082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763082 (E_RNA) where: Base-Base interactions energy: -53.262 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.382 local terms energy: -56.118679 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -106.703486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.703486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.703486 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -47.910 Base-Backbone interact. energy: 1.970 local terms energy: -60.763376 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -100.327060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.327060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.327060 (E_RNA) where: Base-Base interactions energy: -39.707 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.121 local terms energy: -60.499232 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -91.566089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.566089 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -28.626 Base-Backbone interact. energy: 0.110 local terms energy: -58.455832 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -224.133599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.133599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133599 (E_RNA) where: Base-Base interactions energy: -130.434 where: short stacking energy: -77.355 Base-Backbone interact. energy: -2.607 local terms energy: -91.092736 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -186.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908885 (E_RNA) where: Base-Base interactions energy: -107.262 where: short stacking energy: -60.305 Base-Backbone interact. energy: -0.093 local terms energy: -79.553167 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -144.647027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.647027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647027 (E_RNA) where: Base-Base interactions energy: -74.221 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.831 local terms energy: -69.595289 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -14.346 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -120.760070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.760070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.760070 (E_RNA) where: Base-Base interactions energy: -60.005 where: short stacking energy: -36.681 Base-Backbone interact. energy: 0.838 local terms energy: -61.593880 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -107.626618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.626618 (E_RNA) where: Base-Base interactions energy: -38.192 where: short stacking energy: -35.419 Base-Backbone interact. energy: 0.010 local terms energy: -69.444451 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -98.626512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.626512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.626512 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -40.679 Base-Backbone interact. energy: 0.438 local terms energy: -58.372899 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -1.795 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: 23 Temperature: 1.200000 Total energy: -106.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586416 (E_RNA) where: Base-Base interactions energy: -51.738 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.125 local terms energy: -54.723098 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -95.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.431821 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.287 local terms energy: -57.956324 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.698624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.698624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.698624 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -33.177 Base-Backbone interact. energy: -0.065 local terms energy: -56.737176 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -81.707819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.707819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.707819 (E_RNA) where: Base-Base interactions energy: -25.210 where: short stacking energy: -23.305 Base-Backbone interact. energy: -0.193 local terms energy: -56.305383 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.877 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -198.253661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.253661 (E_RNA) where: Base-Base interactions energy: -111.587 where: short stacking energy: -71.548 Base-Backbone interact. energy: 0.122 local terms energy: -86.789454 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -20.736 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -205.821114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.821114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821114 (E_RNA) where: Base-Base interactions energy: -126.678 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.079 local terms energy: -79.064337 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -163.858423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.858423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.858423 (E_RNA) where: Base-Base interactions energy: -88.658 where: short stacking energy: -59.718 Base-Backbone interact. energy: -1.304 local terms energy: -73.895947 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -120.697339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.697339 (E_RNA) where: Base-Base interactions energy: -52.658 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.211 local terms energy: -67.829023 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -116.505358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.505358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.505358 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.083 local terms energy: -69.200532 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -110.516712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516712 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -39.964 Base-Backbone interact. energy: -0.082 local terms energy: -70.471098 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -104.171606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.171606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.171606 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.004 local terms energy: -56.245050 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -92.040068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040068 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.096 local terms energy: -51.126301 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -87.936418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936418 (E_RNA) where: Base-Base interactions energy: -29.493 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.416 local terms energy: -58.027175 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -79.485196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.485196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.485196 (E_RNA) where: Base-Base interactions energy: -27.693 where: short stacking energy: -27.693 Base-Backbone interact. energy: -1.300 local terms energy: -50.492310 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -184.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.461174 (E_RNA) where: Base-Base interactions energy: -103.441 where: short stacking energy: -58.618 Base-Backbone interact. energy: -0.031 local terms energy: -80.988365 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -12.720 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -181.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.592016 (E_RNA) where: Base-Base interactions energy: -110.882 where: short stacking energy: -52.253 Base-Backbone interact. energy: 0.217 local terms energy: -70.927708 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -13.850 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -212.136327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.136327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.136327 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -69.835 Base-Backbone interact. energy: -1.110 local terms energy: -84.341561 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -22.303 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -125.442822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.442822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.442822 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.048 local terms energy: -68.109106 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -14.839 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: 25 Temperature: 1.100000 Total energy: -103.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632846 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -31.517 Base-Backbone interact. energy: -0.442 local terms energy: -63.210726 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -109.016825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016825 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.452 local terms energy: -60.759714 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -98.563374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.563374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.563374 (E_RNA) where: Base-Base interactions energy: -34.787 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.105 local terms energy: -63.671437 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -107.318867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.318867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.318867 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.128 local terms energy: -62.394162 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -9.961 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -95.938494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.938494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.938494 (E_RNA) where: Base-Base interactions energy: -29.943 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.477 local terms energy: -65.518049 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -79.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.138459 (E_RNA) where: Base-Base interactions energy: -29.136 where: short stacking energy: -26.766 Base-Backbone interact. energy: 0.667 local terms energy: -50.669296 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.936 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -194.436465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.436465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.436465 (E_RNA) where: Base-Base interactions energy: -111.908 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.002 local terms energy: -82.526332 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -17.503 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -180.431271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.431271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.431271 (E_RNA) where: Base-Base interactions energy: -99.365 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.094 local terms energy: -80.972936 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -208.219865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.219865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.219865 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -62.258 Base-Backbone interact. energy: -1.403 local terms energy: -75.313618 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -118.857773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.857773 (E_RNA) where: Base-Base interactions energy: -52.403 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.185 local terms energy: -66.269556 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -5.093 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -123.080800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.080800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.080800 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -40.934 Base-Backbone interact. energy: -1.060 local terms energy: -59.567655 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -106.498899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.498899 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -32.846 Base-Backbone interact. energy: -0.336 local terms energy: -53.623128 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -108.524969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.524969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524969 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.105 local terms energy: -64.148636 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -96.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.200758 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -38.202 Base-Backbone interact. energy: -0.030 local terms energy: -51.110467 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -82.045663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.045663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.045663 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.059 local terms energy: -49.662229 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.431 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -87.916500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.916500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.916500 (E_RNA) where: Base-Base interactions energy: -41.047 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.368 local terms energy: -46.501138 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: 2.802 tors. eta vs tors. theta energy: -5.229 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -196.987778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987778 (E_RNA) where: Base-Base interactions energy: -117.973 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.129 local terms energy: -78.886265 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -18.012 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -208.615636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.615636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.615636 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -69.230 Base-Backbone interact. energy: -1.256 local terms energy: -88.821766 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -177.285529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.285529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.285529 (E_RNA) where: Base-Base interactions energy: -92.307 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.101 local terms energy: -84.877617 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -119.802525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802525 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -43.606 Base-Backbone interact. energy: -1.264 local terms energy: -58.097294 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -117.321589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.321589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.321589 (E_RNA) where: Base-Base interactions energy: -54.909 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.072 local terms energy: -62.340630 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -101.875694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.875694 (E_RNA) where: Base-Base interactions energy: -35.490 where: short stacking energy: -35.490 Base-Backbone interact. energy: -0.205 local terms energy: -66.180466 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -96.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.336432 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -24.263 Base-Backbone interact. energy: 0.226 local terms energy: -62.268470 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -92.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.141663 (E_RNA) where: Base-Base interactions energy: -33.296 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.120 local terms energy: -58.724858 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -86.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.189634 (E_RNA) where: Base-Base interactions energy: -29.237 where: short stacking energy: -29.237 Base-Backbone interact. energy: -0.014 local terms energy: -56.938711 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -95.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.492188 (E_RNA) where: Base-Base interactions energy: -33.047 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.474 local terms energy: -61.971342 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -212.159823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159823 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.004 local terms energy: -82.180910 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -177.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.334075 (E_RNA) where: Base-Base interactions energy: -94.554 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.007 local terms energy: -82.773854 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -10.211 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -146.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.652689 (E_RNA) where: Base-Base interactions energy: -65.206 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.192 local terms energy: -81.254257 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -13.974 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -123.442941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.442941 (E_RNA) where: Base-Base interactions energy: -58.380 where: short stacking energy: -49.785 Base-Backbone interact. energy: 0.453 local terms energy: -65.515637 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -118.388571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388571 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.208 local terms energy: -76.403521 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -108.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609451 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.134 local terms energy: -62.263304 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -102.269033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269033 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.873 local terms energy: -51.818112 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -105.020643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.020643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.020643 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.051 local terms energy: -61.682456 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -88.792090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.792090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.792090 (E_RNA) where: Base-Base interactions energy: -31.509 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.053 local terms energy: -57.229819 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -5.329 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -78.718853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.718853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.718853 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -18.643 Base-Backbone interact. energy: -0.379 local terms energy: -47.660531 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -200.982320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.982320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.982320 (E_RNA) where: Base-Base interactions energy: -112.321 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.256 local terms energy: -88.404676 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -202.311641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.311641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.311641 (E_RNA) where: Base-Base interactions energy: -117.850 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.082 local terms energy: -84.379332 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -18.414 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -115.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.019438 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -43.393 Base-Backbone interact. energy: -0.641 local terms energy: -66.950846 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -122.215476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.215476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.215476 (E_RNA) where: Base-Base interactions energy: -52.147 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.442 local terms energy: -69.626304 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -118.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.427909 (E_RNA) where: Base-Base interactions energy: -46.873 where: short stacking energy: -40.120 Base-Backbone interact. energy: -0.018 local terms energy: -71.536926 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -116.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.975248 (E_RNA) where: Base-Base interactions energy: -52.145 where: short stacking energy: -52.145 Base-Backbone interact. energy: -0.050 local terms energy: -64.780186 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -95.646287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.646287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646287 (E_RNA) where: Base-Base interactions energy: -37.812 where: short stacking energy: -23.041 Base-Backbone interact. energy: -0.163 local terms energy: -57.671545 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -0.326 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -91.187693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.187693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.187693 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -22.732 Base-Backbone interact. energy: 0.562 local terms energy: -54.962110 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -108.327670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.327670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.327670 (E_RNA) where: Base-Base interactions energy: -40.215 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.015 local terms energy: -68.097954 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -97.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.519740 (E_RNA) where: Base-Base interactions energy: -41.533 where: short stacking energy: -31.245 Base-Backbone interact. energy: -0.255 local terms energy: -55.732570 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -208.129582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.129582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.129582 (E_RNA) where: Base-Base interactions energy: -122.903 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.002 local terms energy: -85.224035 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -208.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.414588 (E_RNA) where: Base-Base interactions energy: -122.675 where: short stacking energy: -63.802 Base-Backbone interact. energy: -0.964 local terms energy: -84.775283 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -150.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.092616 (E_RNA) where: Base-Base interactions energy: -84.274 where: short stacking energy: -50.292 Base-Backbone interact. energy: -1.007 local terms energy: -64.810846 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -7.102 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -123.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551025 (E_RNA) where: Base-Base interactions energy: -59.883 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.197 local terms energy: -63.470822 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -107.628194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.628194 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.400 local terms energy: -63.754813 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -114.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.764963 (E_RNA) where: Base-Base interactions energy: -54.060 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.545 local terms energy: -60.160770 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -108.069438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069438 (E_RNA) where: Base-Base interactions energy: -43.572 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.097 local terms energy: -64.400725 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -97.606267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606267 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -33.767 Base-Backbone interact. energy: -1.159 local terms energy: -58.988617 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -2.419 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -87.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.275848 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.008 local terms energy: -52.135455 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -75.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.291144 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -25.442 Base-Backbone interact. energy: -0.399 local terms energy: -43.165619 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -204.488422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.488422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.488422 (E_RNA) where: Base-Base interactions energy: -128.145 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.038 local terms energy: -76.305387 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -2.434 tors. eta vs tors. theta energy: -21.412 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -208.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455099 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.045 local terms energy: -82.207916 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -125.562244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.562244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.562244 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -60.382 Base-Backbone interact. energy: -0.076 local terms energy: -62.083368 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -125.107179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.107179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.107179 (E_RNA) where: Base-Base interactions energy: -57.828 where: short stacking energy: -49.687 Base-Backbone interact. energy: -0.175 local terms energy: -67.104025 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -110.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.575605 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -42.639 Base-Backbone interact. energy: 0.003 local terms energy: -63.144818 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -114.818218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.818218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.818218 (E_RNA) where: Base-Base interactions energy: -46.319 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.215 local terms energy: -68.283497 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.130133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.130133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.130133 (E_RNA) where: Base-Base interactions energy: -43.560 where: short stacking energy: -36.114 Base-Backbone interact. energy: -0.836 local terms energy: -49.734171 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -92.315369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.315369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.315369 (E_RNA) where: Base-Base interactions energy: -30.186 where: short stacking energy: -21.681 Base-Backbone interact. energy: -1.269 local terms energy: -60.861077 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -89.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.092786 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -34.045 Base-Backbone interact. energy: -0.046 local terms energy: -55.002726 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -84.054889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.054889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.054889 (E_RNA) where: Base-Base interactions energy: -33.805 where: short stacking energy: -31.598 Base-Backbone interact. energy: -0.175 local terms energy: -50.075434 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -232.475463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.475463 (E_RNA) where: Base-Base interactions energy: -139.369 where: short stacking energy: -78.831 Base-Backbone interact. energy: -1.555 local terms energy: -91.550982 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -197.824732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.824732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.824732 (E_RNA) where: Base-Base interactions energy: -119.563 where: short stacking energy: -54.585 Base-Backbone interact. energy: -1.386 local terms energy: -76.875453 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -133.855256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.855256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.855256 (E_RNA) where: Base-Base interactions energy: -58.924 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.016 local terms energy: -74.915173 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -123.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.054291 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.240 local terms energy: -65.492176 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -111.327592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.327592 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -47.659 Base-Backbone interact. energy: -0.067 local terms energy: -63.600917 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -9.975 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -110.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563110 (E_RNA) where: Base-Base interactions energy: -41.078 where: short stacking energy: -39.150 Base-Backbone interact. energy: -0.724 local terms energy: -68.761101 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -95.480798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.480798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480798 (E_RNA) where: Base-Base interactions energy: -35.260 where: short stacking energy: -31.108 Base-Backbone interact. energy: -1.272 local terms energy: -58.949181 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -3.130 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -98.362684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.362684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.362684 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.079 local terms energy: -60.097568 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -5.829 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -85.696790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.696790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696790 (E_RNA) where: Base-Base interactions energy: -28.517 where: short stacking energy: -28.236 Base-Backbone interact. energy: -0.435 local terms energy: -56.744890 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -96.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.993249 (E_RNA) where: Base-Base interactions energy: -40.517 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.022 local terms energy: -56.454922 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -223.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.836772 (E_RNA) where: Base-Base interactions energy: -135.368 where: short stacking energy: -74.275 Base-Backbone interact. energy: -1.492 local terms energy: -86.976746 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -188.057294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.057294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.057294 (E_RNA) where: Base-Base interactions energy: -112.775 where: short stacking energy: -56.644 Base-Backbone interact. energy: 1.275 local terms energy: -76.556945 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -132.680727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.680727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.680727 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -52.602 Base-Backbone interact. energy: -1.188 local terms energy: -65.724972 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -141.782255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.782255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.782255 (E_RNA) where: Base-Base interactions energy: -81.402 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.134 local terms energy: -60.245680 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -9.787 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -113.207084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.207084 (E_RNA) where: Base-Base interactions energy: -46.121 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.195 local terms energy: -66.890642 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -105.963686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.963686 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.100 local terms energy: -65.375817 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -94.814080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.814080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814080 (E_RNA) where: Base-Base interactions energy: -32.336 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.137 local terms energy: -62.341120 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -94.365545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.365545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.365545 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -29.700 Base-Backbone interact. energy: -0.313 local terms energy: -61.164896 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -1.096 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -86.618673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.618673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.618673 (E_RNA) where: Base-Base interactions energy: -30.761 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.137 local terms energy: -55.721329 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -77.190364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.190364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.190364 (E_RNA) where: Base-Base interactions energy: -23.582 where: short stacking energy: -23.582 Base-Backbone interact. energy: -0.109 local terms energy: -53.498904 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -213.180063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.180063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.180063 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.853 local terms energy: -79.040448 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.304 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -188.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.737401 (E_RNA) where: Base-Base interactions energy: -107.501 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.004 local terms energy: -81.231965 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -143.061110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.061110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.061110 (E_RNA) where: Base-Base interactions energy: -69.111 where: short stacking energy: -29.860 Base-Backbone interact. energy: 1.039 local terms energy: -74.989088 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -117.193293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.193293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.193293 (E_RNA) where: Base-Base interactions energy: -53.544 where: short stacking energy: -50.101 Base-Backbone interact. energy: -0.005 local terms energy: -63.644022 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -5.319 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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -116.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.282119 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.002 local terms energy: -70.740821 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -11.500 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -102.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.430221 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.119 local terms energy: -62.326002 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -98.959053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.959053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.959053 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.004 local terms energy: -63.867270 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -5.979 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -85.256231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.256231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.256231 (E_RNA) where: Base-Base interactions energy: -33.907 where: short stacking energy: -17.400 Base-Backbone interact. energy: 0.292 local terms energy: -51.640776 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -100.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.627649 (E_RNA) where: Base-Base interactions energy: -37.771 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.053 local terms energy: -62.803090 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -82.731379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.731379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.731379 (E_RNA) where: Base-Base interactions energy: -33.093 where: short stacking energy: -33.093 Base-Backbone interact. energy: 0.198 local terms energy: -49.837090 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -199.879687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.879687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.879687 (E_RNA) where: Base-Base interactions energy: -116.115 where: short stacking energy: -61.067 Base-Backbone interact. energy: -0.262 local terms energy: -83.502811 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -131.872332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.872332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.872332 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.001 local terms energy: -73.773259 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -11.307 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: 35 Temperature: 1.000000 Total energy: -178.673313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.673313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.673313 (E_RNA) where: Base-Base interactions energy: -101.218 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.282 local terms energy: -77.172703 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -127.483033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.483033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.483033 (E_RNA) where: Base-Base interactions energy: -52.189 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.094 local terms energy: -75.200200 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -137.328334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.328334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.328334 (E_RNA) where: Base-Base interactions energy: -77.652 where: short stacking energy: -45.393 Base-Backbone interact. energy: -0.273 local terms energy: -59.403983 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -99.697354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.697354 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -35.274 Base-Backbone interact. energy: -0.216 local terms energy: -61.660976 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -100.565875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.565875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.565875 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.024 local terms energy: -65.421258 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -10.885 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -95.760965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.760965 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -34.422 Base-Backbone interact. energy: -0.184 local terms energy: -59.513772 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -79.753336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.753336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.753336 (E_RNA) where: Base-Base interactions energy: -33.627 where: short stacking energy: -16.592 Base-Backbone interact. energy: -0.274 local terms energy: -45.852434 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -81.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.726519 (E_RNA) where: Base-Base interactions energy: -25.747 where: short stacking energy: -18.731 Base-Backbone interact. energy: -0.227 local terms energy: -55.752082 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -208.658838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.658838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.658838 (E_RNA) where: Base-Base interactions energy: -122.162 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.423 local terms energy: -86.073595 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -123.274738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.274738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.274738 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.174 local terms energy: -72.058491 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -141.139035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.139035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.139035 (E_RNA) where: Base-Base interactions energy: -63.728 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.106 local terms energy: -77.304565 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -142.213058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.213058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.213058 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -47.137 Base-Backbone interact. energy: -2.288 local terms energy: -57.621289 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -108.764799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.764799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.764799 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.429 local terms energy: -65.967282 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -6.171 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -123.356097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356097 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -38.828 Base-Backbone interact. energy: -0.181 local terms energy: -67.042138 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -7.944 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -102.858701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.858701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.858701 (E_RNA) where: Base-Base interactions energy: -35.764 where: short stacking energy: -30.005 Base-Backbone interact. energy: -1.020 local terms energy: -66.074125 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -6.784 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: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -107.272025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.272025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.272025 (E_RNA) where: Base-Base interactions energy: -36.047 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.160 local terms energy: -71.064850 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -87.311692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.311692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.311692 (E_RNA) where: Base-Base interactions energy: -23.179 where: short stacking energy: -23.179 Base-Backbone interact. energy: 1.383 local terms energy: -65.515735 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -81.960510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.960510 (E_RNA) where: Base-Base interactions energy: -23.753 where: short stacking energy: -21.849 Base-Backbone interact. energy: -0.062 local terms energy: -58.146322 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: 3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -209.526650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.526650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.526650 (E_RNA) where: Base-Base interactions energy: -121.326 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.109 local terms energy: -88.091948 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -24.104 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -130.387636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.387636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.387636 (E_RNA) where: Base-Base interactions energy: -66.217 where: short stacking energy: -53.291 Base-Backbone interact. energy: -0.118 local terms energy: -64.052261 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -159.245297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.245297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.245297 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -64.818 Base-Backbone interact. energy: -1.101 local terms energy: -79.944031 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -168.696347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.696347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.696347 (E_RNA) where: Base-Base interactions energy: -100.515 where: short stacking energy: -55.623 Base-Backbone interact. energy: 0.853 local terms energy: -69.034633 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -114.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.995007 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.402 local terms energy: -64.811736 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -108.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.947332 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.154 local terms energy: -58.103146 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -9.358 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -134.298765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.298765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.298765 (E_RNA) where: Base-Base interactions energy: -71.131 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.389 local terms energy: -62.779353 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -82.575447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.575447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.575447 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.106 local terms energy: -53.638795 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -8.325 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -86.982980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.982980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.982980 (E_RNA) where: Base-Base interactions energy: -28.250 where: short stacking energy: -24.695 Base-Backbone interact. energy: -0.106 local terms energy: -58.626622 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -78.375104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.375104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.375104 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -29.221 Base-Backbone interact. energy: -1.294 local terms energy: -42.828364 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: 1.484 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -202.929057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.929057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929057 (E_RNA) where: Base-Base interactions energy: -120.965 where: short stacking energy: -55.194 Base-Backbone interact. energy: -1.627 local terms energy: -80.337681 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -137.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.535568 (E_RNA) where: Base-Base interactions energy: -60.340 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.286 local terms energy: -76.909354 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -195.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.919106 (E_RNA) where: Base-Base interactions energy: -116.209 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.001 local terms energy: -79.709130 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -20.852 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -169.155745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.155745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.155745 (E_RNA) where: Base-Base interactions energy: -94.634 where: short stacking energy: -56.754 Base-Backbone interact. energy: -1.346 local terms energy: -73.175985 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -118.165740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.165740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.165740 (E_RNA) where: Base-Base interactions energy: -49.497 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.148 local terms energy: -68.520517 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -139.549029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.549029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.549029 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.206 local terms energy: -72.015253 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -104.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.651894 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.091 local terms energy: -67.618572 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -8.390 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -96.775413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.775413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.775413 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.222 local terms energy: -50.280838 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -7.457 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -83.893203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.893203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.893203 (E_RNA) where: Base-Base interactions energy: -26.606 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.098 local terms energy: -57.188682 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -78.617800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.617800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.617800 (E_RNA) where: Base-Base interactions energy: -22.995 where: short stacking energy: -22.995 Base-Backbone interact. energy: 1.527 local terms energy: -57.149636 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -221.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.834729 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -75.514 Base-Backbone interact. energy: 0.911 local terms energy: -93.928649 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -197.617321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.617321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.617321 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -65.197 Base-Backbone interact. energy: 0.291 local terms energy: -77.145517 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -129.710459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.710459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.710459 (E_RNA) where: Base-Base interactions energy: -53.448 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.121 local terms energy: -76.141352 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -15.677 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -150.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.584436 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.030 local terms energy: -74.013303 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -14.131 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -112.459154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459154 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -49.005 Base-Backbone interact. energy: 0.630 local terms energy: -62.598508 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -10.629 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -111.793000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.793000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.793000 (E_RNA) where: Base-Base interactions energy: -44.069 where: short stacking energy: -37.299 Base-Backbone interact. energy: -2.003 local terms energy: -65.721505 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -15.102 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -104.369279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369279 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.032 local terms energy: -54.918703 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -98.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.739136 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -35.182 Base-Backbone interact. energy: -0.406 local terms energy: -63.151633 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -83.320768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.320768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.320768 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.300 Base-Backbone interact. energy: -0.186 local terms energy: -49.834569 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -83.909350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.909350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.909350 (E_RNA) where: Base-Base interactions energy: -27.677 where: short stacking energy: -27.677 Base-Backbone interact. energy: 0.042 local terms energy: -56.274081 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -213.589166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.589166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.589166 (E_RNA) where: Base-Base interactions energy: -125.665 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.004 local terms energy: -87.920448 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -219.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.507701 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -71.413 Base-Backbone interact. energy: -1.469 local terms energy: -88.042617 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -25.307 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -174.478863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.478863 (E_RNA) where: Base-Base interactions energy: -95.397 where: short stacking energy: -56.818 Base-Backbone interact. energy: 0.358 local terms energy: -79.440077 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -120.165227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.165227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.165227 (E_RNA) where: Base-Base interactions energy: -56.588 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.087 local terms energy: -63.489908 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -125.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.505148 (E_RNA) where: Base-Base interactions energy: -56.187 where: short stacking energy: -55.713 Base-Backbone interact. energy: 0.213 local terms energy: -69.530736 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -15.115 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -113.974988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.974988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.974988 (E_RNA) where: Base-Base interactions energy: -54.277 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.353 local terms energy: -59.345149 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -96.225814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.225814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.225814 (E_RNA) where: Base-Base interactions energy: -34.216 where: short stacking energy: -34.216 Base-Backbone interact. energy: -1.249 local terms energy: -60.761489 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -116.365410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.365410 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.902 local terms energy: -49.206828 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -99.942673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942673 (E_RNA) where: Base-Base interactions energy: -33.049 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.120 local terms energy: -66.773815 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -9.591 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -86.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.114620 (E_RNA) where: Base-Base interactions energy: -24.870 where: short stacking energy: -24.749 Base-Backbone interact. energy: -0.254 local terms energy: -60.991050 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -201.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.137044 (E_RNA) where: Base-Base interactions energy: -121.242 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.018 local terms energy: -79.877657 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -6.104 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -215.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.327591 (E_RNA) where: Base-Base interactions energy: -126.336 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.001 local terms energy: -88.991029 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -161.447844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.447844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.447844 (E_RNA) where: Base-Base interactions energy: -89.358 where: short stacking energy: -46.781 Base-Backbone interact. energy: -0.334 local terms energy: -71.755716 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -115.251090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.251090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.251090 (E_RNA) where: Base-Base interactions energy: -52.473 where: short stacking energy: -40.478 Base-Backbone interact. energy: 0.498 local terms energy: -63.276548 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -108.578005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.578005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.578005 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -38.588 Base-Backbone interact. energy: -0.058 local terms energy: -70.331786 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -105.291252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.291252 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.808 local terms energy: -65.304064 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.490 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -96.786670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786670 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.126 local terms energy: -57.528045 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -95.619004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.619004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619004 (E_RNA) where: Base-Base interactions energy: -38.290 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.040 local terms energy: -57.288784 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054732 (E_RNA) where: Base-Base interactions energy: -32.824 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.239 local terms energy: -57.991054 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -88.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353333 (E_RNA) where: Base-Base interactions energy: -31.854 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.012 local terms energy: -56.487474 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -207.439630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.439630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439630 (E_RNA) where: Base-Base interactions energy: -119.671 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.721 local terms energy: -87.046865 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -202.122640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.122640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.122640 (E_RNA) where: Base-Base interactions energy: -116.045 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.045 local terms energy: -86.032175 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -17.452 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: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -170.222568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.222568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.222568 (E_RNA) where: Base-Base interactions energy: -94.731 where: short stacking energy: -61.967 Base-Backbone interact. energy: -1.042 local terms energy: -74.449213 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -12.523 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -125.626254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.626254 (E_RNA) where: Base-Base interactions energy: -62.214 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.206 local terms energy: -63.205808 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -107.509578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.509578 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -35.107 Base-Backbone interact. energy: -0.134 local terms energy: -66.468941 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -8.134 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -113.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.567930 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.162 local terms energy: -65.479848 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -96.493118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.493118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493118 (E_RNA) where: Base-Base interactions energy: -37.228 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.171 local terms energy: -59.094538 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -8.626 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -91.592070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.592070 (E_RNA) where: Base-Base interactions energy: -34.208 where: short stacking energy: -31.210 Base-Backbone interact. energy: 3.768 local terms energy: -61.152444 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -85.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.473864 (E_RNA) where: Base-Base interactions energy: -22.163 where: short stacking energy: -22.163 Base-Backbone interact. energy: -0.005 local terms energy: -63.305650 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -2.642 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -76.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.244548 (E_RNA) where: Base-Base interactions energy: -23.134 where: short stacking energy: -16.489 Base-Backbone interact. energy: -0.234 local terms energy: -52.876362 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -209.250371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.250371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.250371 (E_RNA) where: Base-Base interactions energy: -129.715 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.005 local terms energy: -79.530090 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -19.773 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -201.727781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.727781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.727781 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.908 local terms energy: -81.538759 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -22.069 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -172.814909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.814909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.814909 (E_RNA) where: Base-Base interactions energy: -96.264 where: short stacking energy: -55.682 Base-Backbone interact. energy: 0.589 local terms energy: -77.140342 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -162.809903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.809903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.809903 (E_RNA) where: Base-Base interactions energy: -94.620 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.048 local terms energy: -68.142012 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -110.544059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544059 (E_RNA) where: Base-Base interactions energy: -39.119 where: short stacking energy: -38.126 Base-Backbone interact. energy: -0.087 local terms energy: -71.338276 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -104.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.305947 (E_RNA) where: Base-Base interactions energy: -44.832 where: short stacking energy: -40.287 Base-Backbone interact. energy: -1.750 local terms energy: -57.723390 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -97.715433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715433 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -45.137 Base-Backbone interact. energy: 0.730 local terms energy: -53.308505 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -91.708246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708246 (E_RNA) where: Base-Base interactions energy: -31.478 where: short stacking energy: -31.478 Base-Backbone interact. energy: -0.075 local terms energy: -60.154876 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -8.424 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -97.736889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.736889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.736889 (E_RNA) where: Base-Base interactions energy: -35.196 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.252 local terms energy: -62.289297 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -5.890 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -83.105831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.105831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.105831 (E_RNA) where: Base-Base interactions energy: -23.924 where: short stacking energy: -18.895 Base-Backbone interact. energy: 0.216 local terms energy: -59.398195 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -200.302398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.302398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.302398 (E_RNA) where: Base-Base interactions energy: -120.885 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.312 local terms energy: -79.105674 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -208.330617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.330617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.330617 (E_RNA) where: Base-Base interactions energy: -128.919 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.054 local terms energy: -79.357461 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -19.086 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -157.345302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.345302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.345302 (E_RNA) where: Base-Base interactions energy: -92.968 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.071 local terms energy: -64.306579 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.889 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -156.839978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.839978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.839978 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -47.691 Base-Backbone interact. energy: -1.073 local terms energy: -71.804139 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -118.063514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063514 (E_RNA) where: Base-Base interactions energy: -51.635 where: short stacking energy: -51.835 Base-Backbone interact. energy: 0.437 local terms energy: -66.865536 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -102.607208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.607208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.607208 (E_RNA) where: Base-Base interactions energy: -41.662 where: short stacking energy: -32.932 Base-Backbone interact. energy: -1.058 local terms energy: -59.887271 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -101.750723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.750723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.750723 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -35.645 Base-Backbone interact. energy: 0.756 local terms energy: -62.273706 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -96.052224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.052224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.052224 (E_RNA) where: Base-Base interactions energy: -31.331 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.030 local terms energy: -64.690836 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -7.192 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -85.729567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.729567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.729567 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.172 local terms energy: -52.386678 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.431099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.431099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.431099 (E_RNA) where: Base-Base interactions energy: -34.216 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.281 local terms energy: -49.934070 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -207.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.136945 (E_RNA) where: Base-Base interactions energy: -123.510 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.249 local terms energy: -83.378272 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -209.906378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.906378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.906378 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.013 local terms energy: -85.318283 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -166.791606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.791606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.791606 (E_RNA) where: Base-Base interactions energy: -93.402 where: short stacking energy: -45.871 Base-Backbone interact. energy: 0.082 local terms energy: -73.471655 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -11.488 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -122.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.315920 (E_RNA) where: Base-Base interactions energy: -53.223 where: short stacking energy: -49.991 Base-Backbone interact. energy: -0.092 local terms energy: -69.001659 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -13.056 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -136.751125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.751125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.751125 (E_RNA) where: Base-Base interactions energy: -68.307 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.040 local terms energy: -68.484233 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -128.682870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.682870 (E_RNA) where: Base-Base interactions energy: -64.542 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.644 local terms energy: -63.496693 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -101.406778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.406778 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.179 local terms energy: -56.937106 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -90.254933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.254933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.254933 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.108 local terms energy: -59.886710 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -7.628 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -93.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.495279 (E_RNA) where: Base-Base interactions energy: -33.052 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.144 local terms energy: -60.298700 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -97.714371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.714371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.714371 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.066 local terms energy: -63.985706 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -223.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.454078 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -66.233 Base-Backbone interact. energy: -1.347 local terms energy: -85.588388 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -196.701173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.701173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701173 (E_RNA) where: Base-Base interactions energy: -119.411 where: short stacking energy: -67.561 Base-Backbone interact. energy: -0.083 local terms energy: -77.206918 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -17.664 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -159.646748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.646748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.646748 (E_RNA) where: Base-Base interactions energy: -87.097 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.135 local terms energy: -72.414743 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -12.018 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -118.325574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.325574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.325574 (E_RNA) where: Base-Base interactions energy: -51.477 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.461 local terms energy: -66.387684 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -112.190470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.190470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.190470 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.226 local terms energy: -61.446862 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -10.353 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -114.780691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.780691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.780691 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.665 local terms energy: -57.689457 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -92.661352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.661352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.661352 (E_RNA) where: Base-Base interactions energy: -33.027 where: short stacking energy: -31.487 Base-Backbone interact. energy: 0.356 local terms energy: -59.990293 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -90.312318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.312318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.312318 (E_RNA) where: Base-Base interactions energy: -30.897 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.266 local terms energy: -59.148992 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -92.947063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.947063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.947063 (E_RNA) where: Base-Base interactions energy: -35.705 where: short stacking energy: -35.705 Base-Backbone interact. energy: 0.653 local terms energy: -57.894840 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -5.726 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -80.747844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.747844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.747844 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.104 local terms energy: -49.546654 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -6.225 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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -212.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.516292 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.075 local terms energy: -80.727406 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -18.084 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -188.726377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.726377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.726377 (E_RNA) where: Base-Base interactions energy: -112.932 where: short stacking energy: -62.361 Base-Backbone interact. energy: 1.669 local terms energy: -77.462976 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -180.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.593414 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -56.744 Base-Backbone interact. energy: -1.377 local terms energy: -77.006299 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -16.971 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -122.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.861238 (E_RNA) where: Base-Base interactions energy: -53.836 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.038 local terms energy: -68.986808 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.198 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -110.458305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.458305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.458305 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -34.252 Base-Backbone interact. energy: -1.119 local terms energy: -66.574839 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -101.430580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.430580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430580 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.247 local terms energy: -60.955367 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -96.332388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.332388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.332388 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.886 local terms energy: -50.466320 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -1.845 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: 47 Temperature: 1.250000 Total energy: -92.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357148 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.134 local terms energy: -46.475492 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: 0.968 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -93.575299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.575299 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.477 local terms energy: -60.745546 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -83.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.899753 (E_RNA) where: Base-Base interactions energy: -31.145 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.440 local terms energy: -52.314662 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -213.851225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851225 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -73.424 Base-Backbone interact. energy: 0.015 local terms energy: -84.144072 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -165.680140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.680140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.680140 (E_RNA) where: Base-Base interactions energy: -88.455 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.366 local terms energy: -76.859813 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -16.312 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -177.856615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.856615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.856615 (E_RNA) where: Base-Base interactions energy: -98.271 where: short stacking energy: -64.176 Base-Backbone interact. energy: -0.008 local terms energy: -79.577425 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.913 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -156.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.387319 (E_RNA) where: Base-Base interactions energy: -85.655 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.055 local terms energy: -70.677955 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -16.598 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -117.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.710704 (E_RNA) where: Base-Base interactions energy: -47.250 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.051 local terms energy: -70.410464 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -92.475242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.475242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475242 (E_RNA) where: Base-Base interactions energy: -28.234 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.163 local terms energy: -64.078852 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -104.938608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938608 (E_RNA) where: Base-Base interactions energy: -31.234 where: short stacking energy: -29.739 Base-Backbone interact. energy: -1.436 local terms energy: -72.267788 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -99.356709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.356709 (E_RNA) where: Base-Base interactions energy: -34.928 where: short stacking energy: -33.176 Base-Backbone interact. energy: -0.100 local terms energy: -64.329554 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -90.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817996 (E_RNA) where: Base-Base interactions energy: -36.241 where: short stacking energy: -34.527 Base-Backbone interact. energy: 1.378 local terms energy: -55.954779 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: 1.702 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -84.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.172965 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.986 local terms energy: -46.998075 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -6.403 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -210.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.751368 (E_RNA) where: Base-Base interactions energy: -128.319 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.058 local terms energy: -82.374254 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -19.673 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -202.275766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.275766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.275766 (E_RNA) where: Base-Base interactions energy: -118.685 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.386 local terms energy: -83.204045 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -17.312 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -153.319885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.319885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.319885 (E_RNA) where: Base-Base interactions energy: -76.111 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.319 local terms energy: -76.889409 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.281 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: 49 Temperature: 1.050000 Total energy: -186.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.661769 (E_RNA) where: Base-Base interactions energy: -110.450 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.021 local terms energy: -76.190608 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -105.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.643160 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.084 local terms energy: -66.458251 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -10.437 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -95.758403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.758403 (E_RNA) where: Base-Base interactions energy: -30.598 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.482 local terms energy: -64.678582 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -3.341 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: 49 Temperature: 1.200000 Total energy: -93.780339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.780339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.780339 (E_RNA) where: Base-Base interactions energy: -32.140 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.347 local terms energy: -61.293045 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -103.649923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.649923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.649923 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.097 local terms energy: -62.251960 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -10.945 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -84.341357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.341357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.341357 (E_RNA) where: Base-Base interactions energy: -25.374 where: short stacking energy: -21.039 Base-Backbone interact. energy: -2.289 local terms energy: -56.678422 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -82.235930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.235930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.235930 (E_RNA) where: Base-Base interactions energy: -23.085 where: short stacking energy: -23.085 Base-Backbone interact. energy: -0.168 local terms energy: -58.982301 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -204.786748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786748 (E_RNA) where: Base-Base interactions energy: -120.689 where: short stacking energy: -59.569 Base-Backbone interact. energy: -1.323 local terms energy: -82.775157 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -212.665196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665196 (E_RNA) where: Base-Base interactions energy: -121.513 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.053 local terms energy: -91.098415 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -191.183748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.183748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.183748 (E_RNA) where: Base-Base interactions energy: -117.769 where: short stacking energy: -52.502 Base-Backbone interact. energy: -0.764 local terms energy: -72.650313 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -160.041374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.041374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.041374 (E_RNA) where: Base-Base interactions energy: -86.947 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.126 local terms energy: -72.967985 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -143.746565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.746565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.746565 (E_RNA) where: Base-Base interactions energy: -79.376 where: short stacking energy: -47.220 Base-Backbone interact. energy: -1.059 local terms energy: -63.311164 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -106.851741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851741 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.291 local terms energy: -66.262345 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -110.158964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.158964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.158964 (E_RNA) where: Base-Base interactions energy: -43.984 where: short stacking energy: -33.812 Base-Backbone interact. energy: -1.163 local terms energy: -65.011816 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -90.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248520 (E_RNA) where: Base-Base interactions energy: -34.715 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.158 local terms energy: -55.376324 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: 0.096 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -94.920938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.920938 (E_RNA) where: Base-Base interactions energy: -39.865 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.022 local terms energy: -55.033321 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -82.296166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.296166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.296166 (E_RNA) where: Base-Base interactions energy: -23.670 where: short stacking energy: -22.753 Base-Backbone interact. energy: -0.202 local terms energy: -58.423819 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -207.552516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.552516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.552516 (E_RNA) where: Base-Base interactions energy: -123.197 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.023 local terms energy: -84.332288 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.929 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -209.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.024779 (E_RNA) where: Base-Base interactions energy: -123.802 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.425 local terms energy: -84.797310 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -194.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.583509 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.101 local terms energy: -75.803613 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -169.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.891645 (E_RNA) where: Base-Base interactions energy: -100.478 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.187 local terms energy: -69.227043 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -11.395 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -111.109027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.109027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.109027 (E_RNA) where: Base-Base interactions energy: -48.470 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.004 local terms energy: -62.635265 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -104.931401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931401 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.075 local terms energy: -72.462355 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -112.349787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.349787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.349787 (E_RNA) where: Base-Base interactions energy: -55.643 where: short stacking energy: -52.752 Base-Backbone interact. energy: 2.299 local terms energy: -59.004809 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -84.068398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068398 (E_RNA) where: Base-Base interactions energy: -26.394 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.258 local terms energy: -57.416894 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -3.841 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -82.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.108353 (E_RNA) where: Base-Base interactions energy: -25.471 where: short stacking energy: -25.286 Base-Backbone interact. energy: -0.113 local terms energy: -56.523936 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -79.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.125324 (E_RNA) where: Base-Base interactions energy: -23.017 where: short stacking energy: -23.017 Base-Backbone interact. energy: -0.563 local terms energy: -55.544819 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -212.450632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.450632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.450632 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.017 local terms energy: -85.303802 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -209.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842230 (E_RNA) where: Base-Base interactions energy: -125.181 where: short stacking energy: -63.357 Base-Backbone interact. energy: -2.196 local terms energy: -82.465254 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -175.012742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.012742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.012742 (E_RNA) where: Base-Base interactions energy: -102.168 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.802 local terms energy: -72.042189 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -18.408 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: 52 Temperature: 1.050000 Total energy: -185.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.263574 (E_RNA) where: Base-Base interactions energy: -104.934 where: short stacking energy: -61.355 Base-Backbone interact. energy: -2.304 local terms energy: -78.026013 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -112.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.426499 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.095 local terms energy: -72.517937 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.011539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011539 (E_RNA) where: Base-Base interactions energy: -43.437 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.469 local terms energy: -55.105339 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -105.351173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.351173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351173 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.073 local terms energy: -59.205416 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: 0.895 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -96.669740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.669740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.669740 (E_RNA) where: Base-Base interactions energy: -46.158 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.064 local terms energy: -50.448375 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -79.050586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.050586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.050586 (E_RNA) where: Base-Base interactions energy: -37.368 where: short stacking energy: -29.587 Base-Backbone interact. energy: -1.105 local terms energy: -40.577043 where: bonds (distance) C4'-P energy: -6.749 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -91.728041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.728041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.728041 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.224 local terms energy: -62.747097 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -2.597 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -213.905165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.905165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.905165 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.185 local terms energy: -78.159448 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -194.645235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.645235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.645235 (E_RNA) where: Base-Base interactions energy: -119.402 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.208 local terms energy: -75.034734 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -13.709 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -167.093065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.093065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.093065 (E_RNA) where: Base-Base interactions energy: -90.564 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.375 local terms energy: -76.153912 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -195.818036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.818036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.818036 (E_RNA) where: Base-Base interactions energy: -119.604 where: short stacking energy: -52.025 Base-Backbone interact. energy: -1.351 local terms energy: -74.863364 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -116.292425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.292425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.292425 (E_RNA) where: Base-Base interactions energy: -53.613 where: short stacking energy: -46.191 Base-Backbone interact. energy: -0.196 local terms energy: -62.482842 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -106.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695700 (E_RNA) where: Base-Base interactions energy: -54.152 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.140 local terms energy: -52.403484 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -97.633130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.633130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.633130 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.479 local terms energy: -49.385780 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -94.641433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641433 (E_RNA) where: Base-Base interactions energy: -33.365 where: short stacking energy: -33.365 Base-Backbone interact. energy: -0.408 local terms energy: -60.868008 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -91.257609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.257609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.257609 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -28.062 Base-Backbone interact. energy: -1.205 local terms energy: -54.873119 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -2.252 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -83.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.800113 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.117 local terms energy: -50.669911 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -213.896446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.896446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.896446 (E_RNA) where: Base-Base interactions energy: -127.712 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.006 local terms energy: -86.178999 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -182.578506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.578506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.578506 (E_RNA) where: Base-Base interactions energy: -105.888 where: short stacking energy: -60.690 Base-Backbone interact. energy: 0.971 local terms energy: -77.661893 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -14.569 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -210.152799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152799 (E_RNA) where: Base-Base interactions energy: -134.325 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.487 local terms energy: -75.340448 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -147.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.437233 (E_RNA) where: Base-Base interactions energy: -77.943 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.018 local terms energy: -69.475748 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -15.077 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -115.843886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.843886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.843886 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.079 local terms energy: -67.859401 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -107.529195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.529195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529195 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.071 local terms energy: -61.501721 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -99.281671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281671 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -37.698 Base-Backbone interact. energy: 2.018 local terms energy: -59.111326 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -88.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.209453 (E_RNA) where: Base-Base interactions energy: -27.068 where: short stacking energy: -24.502 Base-Backbone interact. energy: -0.184 local terms energy: -60.956784 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -2.263 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: 54 Temperature: 1.300000 Total energy: -87.782780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.782780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.782780 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.555 local terms energy: -51.314105 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 3.384 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.350207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.350207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.350207 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.092 local terms energy: -62.861409 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -210.735707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.735707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735707 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.010 local terms energy: -86.172422 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -214.239490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.239490 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.010 local terms energy: -80.584339 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -178.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.015070 (E_RNA) where: Base-Base interactions energy: -107.896 where: short stacking energy: -54.215 Base-Backbone interact. energy: -0.315 local terms energy: -69.804235 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -118.078767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.078767 (E_RNA) where: Base-Base interactions energy: -42.630 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.122 local terms energy: -75.326972 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -122.211147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211147 (E_RNA) where: Base-Base interactions energy: -56.316 where: short stacking energy: -46.982 Base-Backbone interact. energy: -0.304 local terms energy: -65.590930 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -98.805579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.805579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.805579 (E_RNA) where: Base-Base interactions energy: -39.267 where: short stacking energy: -39.091 Base-Backbone interact. energy: 1.534 local terms energy: -61.072340 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -8.819 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -103.102587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102587 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.290 local terms energy: -42.443506 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -90.321844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.321844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.321844 (E_RNA) where: Base-Base interactions energy: -26.678 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.136 local terms energy: -63.508158 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -0.191 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: 55 Temperature: 1.300000 Total energy: -84.595787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.595787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.595787 (E_RNA) where: Base-Base interactions energy: -32.488 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.114 local terms energy: -51.994325 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -80.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.849961 (E_RNA) where: Base-Base interactions energy: -21.592 where: short stacking energy: -19.200 Base-Backbone interact. energy: 1.267 local terms energy: -60.524840 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -223.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995253 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.069 local terms energy: -87.138905 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -206.231679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.231679 (E_RNA) where: Base-Base interactions energy: -125.867 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.018 local terms energy: -80.346573 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -18.106 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -124.758936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.758936 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.026 local terms energy: -71.302338 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -13.696 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -135.025193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.025193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.025193 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -59.604 Base-Backbone interact. energy: 0.811 local terms energy: -62.782377 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -10.281 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -103.278885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278885 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.059 local terms energy: -63.473776 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -106.061118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.061118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.061118 (E_RNA) where: Base-Base interactions energy: -45.163 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.023 local terms energy: -60.874708 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -3.195 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -96.681115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.681115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.681115 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -36.183 Base-Backbone interact. energy: -0.097 local terms energy: -60.600494 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -4.255 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: 56 Temperature: 1.250000 Total energy: -86.547243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547243 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.072 local terms energy: -54.681870 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -89.996654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.996654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.996654 (E_RNA) where: Base-Base interactions energy: -31.496 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.285 local terms energy: -58.216209 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -89.448227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.448227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.448227 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.056 local terms energy: -47.803303 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -224.354060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.354060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.354060 (E_RNA) where: Base-Base interactions energy: -139.525 where: short stacking energy: -64.435 Base-Backbone interact. energy: -1.618 local terms energy: -83.210810 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -213.578970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.578970 (E_RNA) where: Base-Base interactions energy: -135.335 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.960 local terms energy: -77.284035 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -130.359967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.359967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.359967 (E_RNA) where: Base-Base interactions energy: -54.024 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.052 local terms energy: -76.284223 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -127.145685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.145685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.145685 (E_RNA) where: Base-Base interactions energy: -65.707 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.138 local terms energy: -61.300330 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -112.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551096 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.920 local terms energy: -61.023152 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -2.350 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -97.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.061243 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -16.698 Base-Backbone interact. energy: -0.526 local terms energy: -63.306579 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -106.518453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.518453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.518453 (E_RNA) where: Base-Base interactions energy: -41.100 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.161 local terms energy: -65.257704 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -96.416917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.416917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.416917 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -29.962 Base-Backbone interact. energy: 1.421 local terms energy: -56.821940 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -79.566200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.566200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.566200 (E_RNA) where: Base-Base interactions energy: -20.242 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.879 local terms energy: -58.445735 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: 1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -87.233959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.233959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.233959 (E_RNA) where: Base-Base interactions energy: -35.014 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.231 local terms energy: -51.989060 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -215.372469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.372469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.372469 (E_RNA) where: Base-Base interactions energy: -131.413 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.034 local terms energy: -83.925429 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -213.729254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.729254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.729254 (E_RNA) where: Base-Base interactions energy: -132.777 where: short stacking energy: -77.429 Base-Backbone interact. energy: -1.045 local terms energy: -79.906498 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -117.623560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.623560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.623560 (E_RNA) where: Base-Base interactions energy: -44.778 where: short stacking energy: -44.778 Base-Backbone interact. energy: -0.133 local terms energy: -72.711844 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -11.294 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -105.885442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885442 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.044 local terms energy: -69.124709 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -4.745 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -120.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.132434 (E_RNA) where: Base-Base interactions energy: -56.677 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.074 local terms energy: -63.381482 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -115.686505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.686505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.686505 (E_RNA) where: Base-Base interactions energy: -57.980 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.074 local terms energy: -57.631985 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -108.638493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.638493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.638493 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -43.048 Base-Backbone interact. energy: 0.174 local terms energy: -56.852324 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -102.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792062 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -38.237 Base-Backbone interact. energy: -0.219 local terms energy: -64.335926 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -6.962 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.284937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.284937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.284937 (E_RNA) where: Base-Base interactions energy: -33.884 where: short stacking energy: -27.527 Base-Backbone interact. energy: -0.315 local terms energy: -56.085880 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: 0.175 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -85.193832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.193832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.193832 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.150 local terms energy: -48.605398 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -230.160308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.160308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160308 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.014 local terms energy: -91.212653 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -130.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.225060 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -41.307 Base-Backbone interact. energy: -1.701 local terms energy: -74.395052 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -216.864924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.864924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.864924 (E_RNA) where: Base-Base interactions energy: -137.368 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.001 local terms energy: -79.496006 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -127.842007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.842007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.842007 (E_RNA) where: Base-Base interactions energy: -60.707 where: short stacking energy: -52.620 Base-Backbone interact. energy: -0.614 local terms energy: -66.520907 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -121.849788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.849788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.849788 (E_RNA) where: Base-Base interactions energy: -58.224 where: short stacking energy: -46.806 Base-Backbone interact. energy: -0.084 local terms energy: -63.541824 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -111.212246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.212246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.212246 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.186 local terms energy: -69.898487 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -89.859329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.859329 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -34.997 Base-Backbone interact. energy: 0.223 local terms energy: -55.084837 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -85.775331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.775331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.775331 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -26.094 Base-Backbone interact. energy: -0.518 local terms energy: -55.674572 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -87.422024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.422024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.422024 (E_RNA) where: Base-Base interactions energy: -38.909 where: short stacking energy: -32.313 Base-Backbone interact. energy: 7.516 local terms energy: -56.028693 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -84.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.951750 (E_RNA) where: Base-Base interactions energy: -33.258 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.260 local terms energy: -51.433552 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -212.570557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570557 (E_RNA) where: Base-Base interactions energy: -124.936 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.048 local terms energy: -87.586056 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -142.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.182286 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.551 local terms energy: -79.729987 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -210.083294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.083294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083294 (E_RNA) where: Base-Base interactions energy: -128.618 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.004 local terms energy: -81.461083 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -120.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.890717 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -48.324 Base-Backbone interact. energy: -0.020 local terms energy: -72.545958 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -114.155439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.155439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.155439 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -44.974 Base-Backbone interact. energy: -0.427 local terms energy: -60.579231 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -120.680055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.680055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.680055 (E_RNA) where: Base-Base interactions energy: -45.355 where: short stacking energy: -37.890 Base-Backbone interact. energy: -0.107 local terms energy: -75.217484 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -94.604125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.604125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.604125 (E_RNA) where: Base-Base interactions energy: -35.918 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.097 local terms energy: -58.589009 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -2.851 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -103.642081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.642081 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -43.905 Base-Backbone interact. energy: -0.034 local terms energy: -59.703512 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -89.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732219 (E_RNA) where: Base-Base interactions energy: -31.384 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.197 local terms energy: -58.151127 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -78.475229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.475229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.475229 (E_RNA) where: Base-Base interactions energy: -27.602 where: short stacking energy: -27.860 Base-Backbone interact. energy: -0.199 local terms energy: -50.674152 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -210.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.773702 (E_RNA) where: Base-Base interactions energy: -127.016 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.066 local terms energy: -83.691707 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -206.265940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.265940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.265940 (E_RNA) where: Base-Base interactions energy: -126.583 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.168 local terms energy: -79.514648 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -16.442 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -131.949187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949187 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.008 local terms energy: -77.617028 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -125.650659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.650659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.650659 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.595 local terms energy: -66.626853 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -7.872 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -108.508205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508205 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.129 local terms energy: -67.682379 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -103.731180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.731180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.731180 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.149 local terms energy: -65.665558 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -102.468908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.468908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.468908 (E_RNA) where: Base-Base interactions energy: -41.702 where: short stacking energy: -38.147 Base-Backbone interact. energy: -1.977 local terms energy: -58.790027 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -93.842710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.842710 (E_RNA) where: Base-Base interactions energy: -30.419 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.039 local terms energy: -63.385069 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.772397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.772397 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.489 local terms energy: -63.442867 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -90.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.970364 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.832 local terms energy: -51.535457 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -205.139947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.139947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.139947 (E_RNA) where: Base-Base interactions energy: -113.392 where: short stacking energy: -69.231 Base-Backbone interact. energy: -1.266 local terms energy: -90.482275 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -207.641008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.641008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.641008 (E_RNA) where: Base-Base interactions energy: -126.311 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.361 local terms energy: -80.968533 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -130.469444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.469444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.469444 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.028 local terms energy: -70.289346 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -165.591641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.591641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.591641 (E_RNA) where: Base-Base interactions energy: -86.868 where: short stacking energy: -47.542 Base-Backbone interact. energy: -0.296 local terms energy: -78.427429 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -16.872 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -135.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.989670 (E_RNA) where: Base-Base interactions energy: -74.148 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.574 local terms energy: -61.267892 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -103.025069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025069 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -30.998 Base-Backbone interact. energy: -1.108 local terms energy: -63.593395 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -2.377 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -98.866169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.866169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.866169 (E_RNA) where: Base-Base interactions energy: -33.865 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.096 local terms energy: -64.905546 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -95.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.332768 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.161 local terms energy: -58.665920 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -84.316010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.316010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.316010 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.095 local terms energy: -45.114159 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: 0.733 tors. eta vs tors. theta energy: 1.088 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -87.716963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.716963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.716963 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.136 local terms energy: -49.956984 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -0.268 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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -209.129482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129482 (E_RNA) where: Base-Base interactions energy: -124.481 where: short stacking energy: -67.582 Base-Backbone interact. energy: -1.562 local terms energy: -83.086898 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -205.894846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.894846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.894846 (E_RNA) where: Base-Base interactions energy: -131.669 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.874 local terms energy: -73.351669 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -147.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.167727 (E_RNA) where: Base-Base interactions energy: -70.565 where: short stacking energy: -57.157 Base-Backbone interact. energy: 0.323 local terms energy: -76.925750 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -157.564261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.564261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.564261 (E_RNA) where: Base-Base interactions energy: -85.369 where: short stacking energy: -53.681 Base-Backbone interact. energy: -0.717 local terms energy: -71.477611 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -137.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.447987 (E_RNA) where: Base-Base interactions energy: -68.772 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.242 local terms energy: -68.433953 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -117.955127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955127 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.232 local terms energy: -71.236082 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.192818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.192818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.192818 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.035 local terms energy: -63.646232 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -4.106 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -102.174957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174957 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.440 local terms energy: -49.745424 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -4.948 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -101.570592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.570592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.570592 (E_RNA) where: Base-Base interactions energy: -35.698 where: short stacking energy: -35.698 Base-Backbone interact. energy: 0.122 local terms energy: -65.994559 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -85.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.263525 (E_RNA) where: Base-Base interactions energy: -26.623 where: short stacking energy: -27.123 Base-Backbone interact. energy: -0.339 local terms energy: -58.301181 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -212.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.599299 (E_RNA) where: Base-Base interactions energy: -124.879 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.367 local terms energy: -87.353398 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -21.072 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -209.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.914462 (E_RNA) where: Base-Base interactions energy: -121.765 where: short stacking energy: -65.244 Base-Backbone interact. energy: -1.409 local terms energy: -86.740869 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -19.639 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -158.910773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.910773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.910773 (E_RNA) where: Base-Base interactions energy: -83.791 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.425 local terms energy: -74.695394 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -131.082914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.082914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.082914 (E_RNA) where: Base-Base interactions energy: -59.905 where: short stacking energy: -57.330 Base-Backbone interact. energy: -1.700 local terms energy: -69.477733 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.133 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -112.223861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.223861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.223861 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.135 local terms energy: -61.403824 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -110.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.546549 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.176 local terms energy: -59.851583 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -92.234492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.234492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.234492 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -27.924 Base-Backbone interact. energy: -1.844 local terms energy: -55.509072 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -115.546358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.546358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.546358 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.275 local terms energy: -68.302732 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -81.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993280 (E_RNA) where: Base-Base interactions energy: -28.461 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.093 local terms energy: -53.439911 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -88.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.413275 (E_RNA) where: Base-Base interactions energy: -39.042 where: short stacking energy: -36.484 Base-Backbone interact. energy: 0.967 local terms energy: -50.337622 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -211.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.597008 (E_RNA) where: Base-Base interactions energy: -123.932 where: short stacking energy: -62.634 Base-Backbone interact. energy: 0.067 local terms energy: -87.732130 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -23.397 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -199.436061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.436061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436061 (E_RNA) where: Base-Base interactions energy: -111.337 where: short stacking energy: -63.344 Base-Backbone interact. energy: -1.742 local terms energy: -86.357523 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -155.765197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.765197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.765197 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.844 local terms energy: -82.377246 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -124.769527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.769527 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.133 local terms energy: -75.029418 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -11.046 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -109.802716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.802716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.802716 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.038 local terms energy: -70.769485 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -133.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.060721 (E_RNA) where: Base-Base interactions energy: -57.615 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.036 local terms energy: -75.409774 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -100.117810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.117810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.117810 (E_RNA) where: Base-Base interactions energy: -35.871 where: short stacking energy: -27.655 Base-Backbone interact. energy: -0.209 local terms energy: -64.037666 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -0.620 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.819772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.819772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.819772 (E_RNA) where: Base-Base interactions energy: -38.387 where: short stacking energy: -34.563 Base-Backbone interact. energy: 2.328 local terms energy: -58.760219 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -91.311675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.311675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.311675 (E_RNA) where: Base-Base interactions energy: -34.369 where: short stacking energy: -29.560 Base-Backbone interact. energy: 0.779 local terms energy: -57.721884 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -82.225886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.225886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.225886 (E_RNA) where: Base-Base interactions energy: -24.367 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.378 local terms energy: -57.480661 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: 3.365 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -218.061668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.061668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.061668 (E_RNA) where: Base-Base interactions energy: -130.460 where: short stacking energy: -67.167 Base-Backbone interact. energy: -1.644 local terms energy: -85.957520 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -21.575 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -197.216144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.216144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.216144 (E_RNA) where: Base-Base interactions energy: -115.845 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.058 local terms energy: -81.313095 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -132.373864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.373864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.373864 (E_RNA) where: Base-Base interactions energy: -68.363 where: short stacking energy: -62.707 Base-Backbone interact. energy: 0.202 local terms energy: -64.212577 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -155.260444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.260444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.260444 (E_RNA) where: Base-Base interactions energy: -71.296 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.081 local terms energy: -83.884189 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -115.206533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.206533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.206533 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.184 local terms energy: -71.282956 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -12.441 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -111.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.504331 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.221 local terms energy: -64.951186 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -95.910501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.910501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910501 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -36.833 Base-Backbone interact. energy: -0.445 local terms energy: -54.036026 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -92.995596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995596 (E_RNA) where: Base-Base interactions energy: -36.333 where: short stacking energy: -36.333 Base-Backbone interact. energy: -0.682 local terms energy: -55.981101 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -2.985 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -88.920458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.920458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.920458 (E_RNA) where: Base-Base interactions energy: -35.532 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.222 local terms energy: -53.166500 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -76.128902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.128902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.128902 (E_RNA) where: Base-Base interactions energy: -21.636 where: short stacking energy: -22.236 Base-Backbone interact. energy: -0.233 local terms energy: -54.260149 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.751 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -226.259644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.259644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.259644 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.887 local terms energy: -84.933845 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -196.731216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731216 (E_RNA) where: Base-Base interactions energy: -119.028 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.000 local terms energy: -77.703048 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -127.367359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.367359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.367359 (E_RNA) where: Base-Base interactions energy: -60.539 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.194 local terms energy: -66.634600 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -9.955 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -175.585273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.585273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.585273 (E_RNA) where: Base-Base interactions energy: -102.065 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.142 local terms energy: -73.378335 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -118.785799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.785799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.785799 (E_RNA) where: Base-Base interactions energy: -55.639 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.172 local terms energy: -62.974814 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -10.082 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -114.055913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.055913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.055913 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.248 local terms energy: -64.478736 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -7.984 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: 67 Temperature: 1.200000 Total energy: -104.123745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.123745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.123745 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.006 local terms energy: -62.174466 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -8.611 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -92.132765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132765 (E_RNA) where: Base-Base interactions energy: -36.450 where: short stacking energy: -27.788 Base-Backbone interact. energy: 0.245 local terms energy: -55.927123 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: 0.978 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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.975540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.975540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975540 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.855 local terms energy: -55.376127 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -7.519 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -87.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.250037 (E_RNA) where: Base-Base interactions energy: -26.716 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.538 local terms energy: -59.996886 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -1.766 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -200.365420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.365420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.365420 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.242 local terms energy: -83.603370 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -221.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.047660 (E_RNA) where: Base-Base interactions energy: -131.353 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.000 local terms energy: -89.693997 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -160.628259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.628259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.628259 (E_RNA) where: Base-Base interactions energy: -83.257 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.601 local terms energy: -76.770960 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -122.689776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.689776 (E_RNA) where: Base-Base interactions energy: -52.754 where: short stacking energy: -48.778 Base-Backbone interact. energy: 0.518 local terms energy: -70.453545 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -7.018 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -114.940643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.940643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.940643 (E_RNA) where: Base-Base interactions energy: -47.210 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.308 local terms energy: -67.422489 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -7.012 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -104.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.272339 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.262 local terms energy: -61.889324 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -92.954992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.954992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.954992 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.166 local terms energy: -52.317864 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -91.500235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500235 (E_RNA) where: Base-Base interactions energy: -28.564 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.997 local terms energy: -61.939481 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: 0.096 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -102.431815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.431815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.431815 (E_RNA) where: Base-Base interactions energy: -45.333 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.045 local terms energy: -57.054416 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -98.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.273424 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.273 local terms energy: -58.195723 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -205.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.152620 (E_RNA) where: Base-Base interactions energy: -120.049 where: short stacking energy: -57.502 Base-Backbone interact. energy: -0.128 local terms energy: -84.975660 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -153.532450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.532450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.532450 (E_RNA) where: Base-Base interactions energy: -77.487 where: short stacking energy: -54.569 Base-Backbone interact. energy: -0.177 local terms energy: -75.868240 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -201.050981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.050981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.050981 (E_RNA) where: Base-Base interactions energy: -123.648 where: short stacking energy: -59.200 Base-Backbone interact. energy: -3.112 local terms energy: -74.290414 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -126.139100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139100 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.083 local terms energy: -72.498352 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -10.837 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -111.722147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722147 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.078 local terms energy: -67.500876 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -101.612646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.612646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.612646 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.089 local terms energy: -54.991044 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -110.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.765610 (E_RNA) where: Base-Base interactions energy: -50.679 where: short stacking energy: -41.318 Base-Backbone interact. energy: -0.137 local terms energy: -59.949667 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -87.939961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.939961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.939961 (E_RNA) where: Base-Base interactions energy: -27.457 where: short stacking energy: -24.685 Base-Backbone interact. energy: -0.215 local terms energy: -60.267674 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -87.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.164688 (E_RNA) where: Base-Base interactions energy: -26.536 where: short stacking energy: -22.947 Base-Backbone interact. energy: -0.002 local terms energy: -60.625851 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -90.405153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.405153 (E_RNA) where: Base-Base interactions energy: -45.344 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.282 local terms energy: -44.778649 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -225.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.403357 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.369 local terms energy: -89.640329 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -162.556075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.556075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.556075 (E_RNA) where: Base-Base interactions energy: -87.599 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.001 local terms energy: -74.955956 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -21.629 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -206.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810886 (E_RNA) where: Base-Base interactions energy: -129.303 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.209 local terms energy: -77.298752 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -110.139126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139126 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.213 local terms energy: -69.218633 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -11.414 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -114.606866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.606866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.606866 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.943 local terms energy: -65.706517 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -107.566585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566585 (E_RNA) where: Base-Base interactions energy: -38.093 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.317 local terms energy: -69.156568 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -2.732 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: 70 Temperature: 1.200000 Total energy: -98.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.115278 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.468 local terms energy: -51.574303 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -88.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.161115 (E_RNA) where: Base-Base interactions energy: -31.406 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.278 local terms energy: -56.477194 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -89.017544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.017544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.017544 (E_RNA) where: Base-Base interactions energy: -31.773 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.524 local terms energy: -56.720161 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -78.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.793693 (E_RNA) where: Base-Base interactions energy: -28.516 where: short stacking energy: -28.516 Base-Backbone interact. energy: -1.570 local terms energy: -48.708047 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -227.304919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.304919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.304919 (E_RNA) where: Base-Base interactions energy: -146.199 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.396 local terms energy: -80.710017 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -208.830488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.830488 (E_RNA) where: Base-Base interactions energy: -125.251 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.469 local terms energy: -83.110972 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -147.546546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.546546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.546546 (E_RNA) where: Base-Base interactions energy: -74.325 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.706 local terms energy: -72.515592 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -129.016446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.016446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.016446 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.020 local terms energy: -73.920728 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -106.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.928070 (E_RNA) where: Base-Base interactions energy: -39.464 where: short stacking energy: -39.464 Base-Backbone interact. energy: -0.037 local terms energy: -67.426886 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -5.474 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -106.123028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.123028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.123028 (E_RNA) where: Base-Base interactions energy: -45.482 where: short stacking energy: -45.482 Base-Backbone interact. energy: -0.004 local terms energy: -60.636372 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -91.814089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.814089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.814089 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -23.998 Base-Backbone interact. energy: -2.090 local terms energy: -55.537612 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -8.550 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -106.189135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.189135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189135 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -38.425 Base-Backbone interact. energy: -0.113 local terms energy: -57.526866 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -79.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822617 (E_RNA) where: Base-Base interactions energy: -26.448 where: short stacking energy: -25.844 Base-Backbone interact. energy: -0.100 local terms energy: -53.274320 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -84.034958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.034958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.034958 (E_RNA) where: Base-Base interactions energy: -26.345 where: short stacking energy: -22.659 Base-Backbone interact. energy: 0.292 local terms energy: -57.981507 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -232.920329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920329 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -68.252 Base-Backbone interact. energy: -1.850 local terms energy: -84.454475 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -181.213174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.213174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.213174 (E_RNA) where: Base-Base interactions energy: -100.624 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.102 local terms energy: -80.487851 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.567 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -134.750854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.750854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.750854 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.898 local terms energy: -67.706845 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -9.535 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -122.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.431475 (E_RNA) where: Base-Base interactions energy: -52.495 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.577 local terms energy: -69.359290 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -121.661676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.661676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.661676 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.225 local terms energy: -68.956448 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -13.553 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -107.926098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.926098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.926098 (E_RNA) where: Base-Base interactions energy: -38.970 where: short stacking energy: -35.736 Base-Backbone interact. energy: 0.132 local terms energy: -69.087959 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.013 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -92.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.267563 (E_RNA) where: Base-Base interactions energy: -35.621 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.275 local terms energy: -56.371006 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -104.742323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.742323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.742323 (E_RNA) where: Base-Base interactions energy: -42.686 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.627 local terms energy: -61.429252 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -0.582 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -91.731535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.731535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731535 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.040 local terms energy: -57.638066 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -86.520800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.520800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.520800 (E_RNA) where: Base-Base interactions energy: -33.716 where: short stacking energy: -29.110 Base-Backbone interact. energy: -0.407 local terms energy: -52.397844 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -2.363 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -226.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.364639 (E_RNA) where: Base-Base interactions energy: -144.206 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.747 local terms energy: -81.411883 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -22.037 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: 73 Temperature: 0.950000 Total energy: -200.123937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.123937 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -57.028 Base-Backbone interact. energy: -1.761 local terms energy: -84.623831 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -17.272 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -150.195079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195079 (E_RNA) where: Base-Base interactions energy: -70.294 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.000 local terms energy: -79.901260 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -109.104652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.104652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.104652 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -41.492 Base-Backbone interact. energy: -0.039 local terms energy: -67.574221 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -9.896 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -116.022221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.022221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.022221 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.256 local terms energy: -71.325114 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -12.860 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: 73 Temperature: 1.150000 Total energy: -111.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.479659 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -40.423 Base-Backbone interact. energy: 0.663 local terms energy: -64.719060 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -6.262 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: 73 Temperature: 1.200000 Total energy: -107.017915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.017915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.017915 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -32.523 Base-Backbone interact. energy: 0.418 local terms energy: -58.365902 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -91.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.781632 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.399 local terms energy: -59.480170 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -82.939269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.939269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.939269 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -18.806 Base-Backbone interact. energy: -0.719 local terms energy: -51.633211 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -76.092327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.092327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.092327 (E_RNA) where: Base-Base interactions energy: -21.579 where: short stacking energy: -20.736 Base-Backbone interact. energy: -0.168 local terms energy: -54.345455 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -206.808372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.808372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.808372 (E_RNA) where: Base-Base interactions energy: -125.400 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.315 local terms energy: -81.093586 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -18.722 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -216.448966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.448966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.448966 (E_RNA) where: Base-Base interactions energy: -132.076 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.696 local terms energy: -83.676167 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -128.571198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.571198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.571198 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.001 local terms energy: -69.346656 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -148.756401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.756401 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -53.684 Base-Backbone interact. energy: -0.264 local terms energy: -72.537252 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -124.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.214187 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.001 local terms energy: -76.719436 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -13.751 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -119.537565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.537565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.537565 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -49.926 Base-Backbone interact. energy: -0.131 local terms energy: -69.481024 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -100.283262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283262 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -33.581 Base-Backbone interact. energy: 0.299 local terms energy: -67.001647 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -5.478 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -80.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.112378 (E_RNA) where: Base-Base interactions energy: -28.413 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.887 local terms energy: -50.812436 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -98.333473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.333473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.333473 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -41.811 Base-Backbone interact. energy: -0.138 local terms energy: -54.690566 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -6.455 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.478577 (E_RNA) where: Base-Base interactions energy: -37.078 where: short stacking energy: -23.798 Base-Backbone interact. energy: -0.389 local terms energy: -47.011618 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: 1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -223.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.793435 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.176 local terms energy: -77.458245 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -21.962 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: 75 Temperature: 0.950000 Total energy: -224.637987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.637987 (E_RNA) where: Base-Base interactions energy: -139.646 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.000 local terms energy: -84.992063 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -122.912358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912358 (E_RNA) where: Base-Base interactions energy: -50.455 where: short stacking energy: -48.894 Base-Backbone interact. energy: -1.246 local terms energy: -71.211443 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -7.784 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -131.154337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.154337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.154337 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -44.751 Base-Backbone interact. energy: 0.085 local terms energy: -62.396009 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -113.711403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.711403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.711403 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -50.037 Base-Backbone interact. energy: -0.020 local terms energy: -63.754862 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -10.531 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -109.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.341172 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.376 local terms energy: -57.792378 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -14.324 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -104.379732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.379732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.379732 (E_RNA) where: Base-Base interactions energy: -48.321 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.977 local terms energy: -55.081652 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -100.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952017 (E_RNA) where: Base-Base interactions energy: -34.899 where: short stacking energy: -34.122 Base-Backbone interact. energy: 0.250 local terms energy: -66.302829 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -85.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.401803 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -22.734 Base-Backbone interact. energy: -1.380 local terms energy: -54.378172 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 0.332 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -91.732349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.732349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.732349 (E_RNA) where: Base-Base interactions energy: -26.045 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.274 local terms energy: -65.412628 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -230.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562753 (E_RNA) where: Base-Base interactions energy: -141.125 where: short stacking energy: -73.872 Base-Backbone interact. energy: -2.534 local terms energy: -86.903767 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -231.762754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762754 (E_RNA) where: Base-Base interactions energy: -149.054 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.338 local terms energy: -82.371014 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -145.712239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.712239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.712239 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.020 local terms energy: -79.266592 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -117.517509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.517509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.517509 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.061 local terms energy: -75.764531 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -114.740208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.740208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.740208 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.544 local terms energy: -62.382707 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -3.035 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -102.714460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.714460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.714460 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.199 local terms energy: -64.153650 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -110.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.352263 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.167 local terms energy: -64.911628 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -95.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234857 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.717 local terms energy: -51.551201 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -9.740 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -90.093193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.093193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.093193 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -22.522 Base-Backbone interact. energy: -0.461 local terms energy: -58.904926 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -86.747725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.747725 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -24.971 Base-Backbone interact. energy: 0.451 local terms energy: -42.977391 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: 1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -234.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.730634 (E_RNA) where: Base-Base interactions energy: -138.053 where: short stacking energy: -72.482 Base-Backbone interact. energy: -1.580 local terms energy: -95.097896 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -231.912714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.912714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.912714 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.357 local terms energy: -87.616615 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -135.047085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047085 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.063 local terms energy: -74.997684 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -111.954180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954180 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.492 local terms energy: -65.870417 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -113.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.041974 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -49.768 Base-Backbone interact. energy: -0.085 local terms energy: -63.188863 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -105.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215742 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -35.194 Base-Backbone interact. energy: -0.520 local terms energy: -63.867674 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -95.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.777761 (E_RNA) where: Base-Base interactions energy: -31.417 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.120 local terms energy: -64.240831 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 6.023 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -98.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.010438 (E_RNA) where: Base-Base interactions energy: -41.521 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.496 local terms energy: -55.992990 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -86.175850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.175850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.175850 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.478 local terms energy: -49.513105 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: 7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -78.529378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.529378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.529378 (E_RNA) where: Base-Base interactions energy: -28.218 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.283 local terms energy: -50.029041 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -222.263560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263560 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.158 local terms energy: -87.311784 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.413 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -233.696350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.696350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696350 (E_RNA) where: Base-Base interactions energy: -141.788 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.555 local terms energy: -91.353770 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -21.813 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -133.167525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.167525 (E_RNA) where: Base-Base interactions energy: -74.421 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.642 local terms energy: -58.104233 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -115.109624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.109624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.109624 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.056 local terms energy: -69.695167 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -107.301885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301885 (E_RNA) where: Base-Base interactions energy: -53.687 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.524 local terms energy: -53.091074 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -100.481982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.481982 (E_RNA) where: Base-Base interactions energy: -35.580 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.548 local terms energy: -64.353958 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -105.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.714150 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -37.970 Base-Backbone interact. energy: -0.280 local terms energy: -65.369638 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -105.375195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.375195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.375195 (E_RNA) where: Base-Base interactions energy: -36.494 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.027 local terms energy: -68.854267 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -95.689732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.689732 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.169 local terms energy: -63.779233 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -90.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.818244 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -25.404 Base-Backbone interact. energy: -0.108 local terms energy: -59.317361 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -218.122768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.122768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.122768 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -67.771 Base-Backbone interact. energy: -1.089 local terms energy: -84.505558 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -227.856706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856706 (E_RNA) where: Base-Base interactions energy: -141.627 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.745 local terms energy: -85.484371 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -164.744731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.744731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.744731 (E_RNA) where: Base-Base interactions energy: -91.097 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.357 local terms energy: -73.291388 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -109.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.758933 (E_RNA) where: Base-Base interactions energy: -40.756 where: short stacking energy: -40.520 Base-Backbone interact. energy: -0.056 local terms energy: -68.947011 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.499 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: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -102.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.721206 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.133 local terms energy: -58.336658 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -105.345883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.345883 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.273 local terms energy: -57.328849 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -10.515 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -97.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.669063 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -35.892 Base-Backbone interact. energy: 0.953 local terms energy: -61.479092 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -100.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366205 (E_RNA) where: Base-Base interactions energy: -39.116 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.041 local terms energy: -61.209853 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -4.151 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -93.039773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.039773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.039773 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.385 local terms energy: -56.056015 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -7.490 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -88.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.628534 (E_RNA) where: Base-Base interactions energy: -31.734 where: short stacking energy: -23.195 Base-Backbone interact. energy: -0.226 local terms energy: -56.668770 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -224.884356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.884356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.884356 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.448 local terms energy: -76.355837 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -210.565785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.565785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.565785 (E_RNA) where: Base-Base interactions energy: -125.736 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.809 local terms energy: -84.020599 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -18.200 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -154.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.100927 (E_RNA) where: Base-Base interactions energy: -79.409 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.721 local terms energy: -73.970932 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -170.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.025169 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -66.487 Base-Backbone interact. energy: -1.977 local terms energy: -66.136647 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -12.868 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -124.421198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.421198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.421198 (E_RNA) where: Base-Base interactions energy: -53.548 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.031 local terms energy: -70.842200 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -114.394595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.394595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.394595 (E_RNA) where: Base-Base interactions energy: -45.823 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.089 local terms energy: -68.482278 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -98.095140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095140 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.158 local terms energy: -58.696273 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -1.577 tors. eta vs tors. theta energy: -1.940 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -88.785199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.785199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.785199 (E_RNA) where: Base-Base interactions energy: -34.618 where: short stacking energy: -35.018 Base-Backbone interact. energy: -0.270 local terms energy: -53.896959 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -88.825084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.825084 (E_RNA) where: Base-Base interactions energy: -39.276 where: short stacking energy: -37.218 Base-Backbone interact. energy: 4.080 local terms energy: -53.629074 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -89.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.511224 (E_RNA) where: Base-Base interactions energy: -30.075 where: short stacking energy: -29.701 Base-Backbone interact. energy: 0.122 local terms energy: -59.558279 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -12.207 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -228.772209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.772209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.772209 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.469 local terms energy: -82.234816 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -214.797482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.797482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.797482 (E_RNA) where: Base-Base interactions energy: -134.386 where: short stacking energy: -70.145 Base-Backbone interact. energy: -1.917 local terms energy: -78.494836 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -161.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.633748 (E_RNA) where: Base-Base interactions energy: -90.164 where: short stacking energy: -40.581 Base-Backbone interact. energy: 0.682 local terms energy: -72.151733 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.080 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -157.950293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.950293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.950293 (E_RNA) where: Base-Base interactions energy: -87.827 where: short stacking energy: -49.561 Base-Backbone interact. energy: 0.370 local terms energy: -70.493854 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -120.831224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.831224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.831224 (E_RNA) where: Base-Base interactions energy: -51.242 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.096 local terms energy: -69.493274 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -13.741 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -98.438704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.438704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.438704 (E_RNA) where: Base-Base interactions energy: -40.941 where: short stacking energy: -36.991 Base-Backbone interact. energy: -0.094 local terms energy: -57.403866 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -1.750 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: 81 Temperature: 1.200000 Total energy: -99.884574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.884574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.884574 (E_RNA) where: Base-Base interactions energy: -39.283 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.093 local terms energy: -60.508255 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -89.079857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.079857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.079857 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.153 local terms energy: -50.524834 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -85.708999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.708999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.708999 (E_RNA) where: Base-Base interactions energy: -34.947 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.171 local terms energy: -50.591195 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -82.789393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.789393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.789393 (E_RNA) where: Base-Base interactions energy: -32.982 where: short stacking energy: -28.187 Base-Backbone interact. energy: 2.636 local terms energy: -52.443009 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -230.331157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.331157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.331157 (E_RNA) where: Base-Base interactions energy: -144.418 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.335 local terms energy: -85.577635 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -216.773458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.773458 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.246 local terms energy: -90.207277 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -154.868639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868639 (E_RNA) where: Base-Base interactions energy: -81.926 where: short stacking energy: -58.856 Base-Backbone interact. energy: -1.474 local terms energy: -71.468554 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -156.040527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.040527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.040527 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.250 local terms energy: -77.024676 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -111.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.493852 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.039 local terms energy: -69.293125 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -8.884 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -103.954246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.954246 (E_RNA) where: Base-Base interactions energy: -41.284 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.460 local terms energy: -62.210649 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.940 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -91.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941482 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.829 local terms energy: -58.861515 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -91.136193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.136193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.136193 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.210 local terms energy: -49.027716 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -96.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176242 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -28.114 Base-Backbone interact. energy: 0.016 local terms energy: -62.958836 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -96.789130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.789130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.789130 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -27.065 Base-Backbone interact. energy: -0.319 local terms energy: -63.676868 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -7.971 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -230.980730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.980730 (E_RNA) where: Base-Base interactions energy: -144.227 where: short stacking energy: -70.281 Base-Backbone interact. energy: -1.694 local terms energy: -85.059835 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -164.635431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.635431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.635431 (E_RNA) where: Base-Base interactions energy: -89.099 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.112 local terms energy: -75.424789 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -209.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.273003 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.033 local terms energy: -82.839315 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -22.979 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -144.585817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.585817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.585817 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -52.919 Base-Backbone interact. energy: 0.241 local terms energy: -71.986512 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -14.735 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -118.644100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.644100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.644100 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -45.879 Base-Backbone interact. energy: -0.112 local terms energy: -70.846224 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -111.028979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.028979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.028979 (E_RNA) where: Base-Base interactions energy: -50.477 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.541 local terms energy: -60.011086 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -100.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.919375 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -29.479 Base-Backbone interact. energy: -2.030 local terms energy: -54.544545 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -104.218565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.218565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.218565 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -32.897 Base-Backbone interact. energy: 0.181 local terms energy: -56.486891 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -6.116 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -86.084924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.084924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.084924 (E_RNA) where: Base-Base interactions energy: -27.100 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.211 local terms energy: -58.774389 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -2.108 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -87.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.501307 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -32.128 Base-Backbone interact. energy: 1.945 local terms energy: -42.290226 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -231.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128695 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -64.477 Base-Backbone interact. energy: -1.193 local terms energy: -85.961408 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -168.045221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.045221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.045221 (E_RNA) where: Base-Base interactions energy: -94.821 where: short stacking energy: -68.669 Base-Backbone interact. energy: -0.604 local terms energy: -72.620158 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -203.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.940115 (E_RNA) where: Base-Base interactions energy: -125.111 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.002 local terms energy: -78.826878 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -115.900217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.900217 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -35.889 Base-Backbone interact. energy: -0.167 local terms energy: -65.873495 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -103.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.685527 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.241 local terms energy: -64.848474 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -123.832102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.832102 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -31.003 Base-Backbone interact. energy: -1.509 local terms energy: -56.069156 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -100.886703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886703 (E_RNA) where: Base-Base interactions energy: -40.337 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.522 local terms energy: -60.028085 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -8.101 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: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -96.300479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.300479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.300479 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -37.033 Base-Backbone interact. energy: 1.610 local terms energy: -60.323849 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -94.915851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.915851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.915851 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.261 local terms energy: -61.316074 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136654 (E_RNA) where: Base-Base interactions energy: -37.403 where: short stacking energy: -30.555 Base-Backbone interact. energy: -0.247 local terms energy: -51.486305 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -236.405392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.405392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.405392 (E_RNA) where: Base-Base interactions energy: -151.234 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.421 local terms energy: -84.749650 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -207.372108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.372108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.372108 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.516 local terms energy: -83.572956 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -21.618 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: 85 Temperature: 1.000000 Total energy: -160.827579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.827579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.827579 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -61.770 Base-Backbone interact. energy: -2.304 local terms energy: -75.386748 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -161.119612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.119612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.119612 (E_RNA) where: Base-Base interactions energy: -95.338 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.022 local terms energy: -65.759918 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -109.006057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.006057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.006057 (E_RNA) where: Base-Base interactions energy: -39.546 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.216 local terms energy: -69.244132 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -99.127716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.127716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.127716 (E_RNA) where: Base-Base interactions energy: -42.279 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.561 local terms energy: -56.288500 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -12.131 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -96.699318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.699318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.699318 (E_RNA) where: Base-Base interactions energy: -49.800 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.558 local terms energy: -46.341806 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: 3.118 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -95.150589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150589 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -33.117 Base-Backbone interact. energy: -0.038 local terms energy: -53.155712 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -84.857730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.857730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.857730 (E_RNA) where: Base-Base interactions energy: -34.530 where: short stacking energy: -34.530 Base-Backbone interact. energy: -0.146 local terms energy: -50.181766 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -5.543 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -82.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.195798 (E_RNA) where: Base-Base interactions energy: -25.878 where: short stacking energy: -18.945 Base-Backbone interact. energy: -0.294 local terms energy: -56.024422 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -1.710 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -220.199207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.199207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.199207 (E_RNA) where: Base-Base interactions energy: -135.223 where: short stacking energy: -64.629 Base-Backbone interact. energy: -0.598 local terms energy: -84.377625 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -20.150 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -219.847554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.847554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.847554 (E_RNA) where: Base-Base interactions energy: -154.149 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.246 local terms energy: -65.452370 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -156.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.056314 (E_RNA) where: Base-Base interactions energy: -79.056 where: short stacking energy: -56.942 Base-Backbone interact. energy: -0.932 local terms energy: -76.068566 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -142.634743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.634743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.634743 (E_RNA) where: Base-Base interactions energy: -57.814 where: short stacking energy: -57.567 Base-Backbone interact. energy: -0.029 local terms energy: -84.791560 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -21.779 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -116.208653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.208653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.208653 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.182 local terms energy: -63.777306 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -7.489 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -111.537183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537183 (E_RNA) where: Base-Base interactions energy: -46.457 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.193 local terms energy: -64.887468 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -14.170 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -94.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782533 (E_RNA) where: Base-Base interactions energy: -44.067 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.332 local terms energy: -50.383603 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -9.073 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -100.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.028353 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.121 local terms energy: -63.665076 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -6.074 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -92.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.031941 (E_RNA) where: Base-Base interactions energy: -29.203 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.204 local terms energy: -62.625183 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -15.448 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -95.118045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118045 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.029 local terms energy: -62.259286 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -4.468 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -221.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469609 (E_RNA) where: Base-Base interactions energy: -132.467 where: short stacking energy: -63.959 Base-Backbone interact. energy: 0.234 local terms energy: -89.237403 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -231.539925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.539925 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -75.225 Base-Backbone interact. energy: 0.321 local terms energy: -77.306728 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -122.428632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.428632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.428632 (E_RNA) where: Base-Base interactions energy: -56.976 where: short stacking energy: -56.242 Base-Backbone interact. energy: -0.237 local terms energy: -65.215592 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -135.356965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.356965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.356965 (E_RNA) where: Base-Base interactions energy: -61.327 where: short stacking energy: -60.111 Base-Backbone interact. energy: -0.006 local terms energy: -74.023971 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -110.129008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.129008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.129008 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -39.962 Base-Backbone interact. energy: -0.727 local terms energy: -60.917169 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -114.782015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782015 (E_RNA) where: Base-Base interactions energy: -43.444 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.001 local terms energy: -71.336398 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -11.281 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -102.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.905913 (E_RNA) where: Base-Base interactions energy: -45.332 where: short stacking energy: -34.721 Base-Backbone interact. energy: -0.085 local terms energy: -57.488855 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.552 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: 87 Temperature: 1.250000 Total energy: -100.920766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.920766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.920766 (E_RNA) where: Base-Base interactions energy: -33.691 where: short stacking energy: -33.532 Base-Backbone interact. energy: 0.145 local terms energy: -67.375126 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -12.197 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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -88.815697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.815697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.815697 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.222 local terms energy: -57.960821 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -82.133165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.133165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.133165 (E_RNA) where: Base-Base interactions energy: -33.649 where: short stacking energy: -31.744 Base-Backbone interact. energy: 0.216 local terms energy: -48.700128 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -1.106 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -228.815531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.815531 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -77.313 Base-Backbone interact. energy: 1.056 local terms energy: -85.076040 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -179.924028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.924028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.924028 (E_RNA) where: Base-Base interactions energy: -109.087 where: short stacking energy: -59.802 Base-Backbone interact. energy: -0.142 local terms energy: -70.694786 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -17.655 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -132.782990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.782990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.782990 (E_RNA) where: Base-Base interactions energy: -59.761 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.205 local terms energy: -72.817427 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -122.160580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160580 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -39.977 Base-Backbone interact. energy: -0.977 local terms energy: -55.492317 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -8.375 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -117.479814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.479814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.479814 (E_RNA) where: Base-Base interactions energy: -50.441 where: short stacking energy: -46.417 Base-Backbone interact. energy: -0.375 local terms energy: -66.663523 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -108.933861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.933861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.933861 (E_RNA) where: Base-Base interactions energy: -53.735 where: short stacking energy: -35.803 Base-Backbone interact. energy: -1.257 local terms energy: -53.941647 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -2.877 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -112.439719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439719 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.001 local terms energy: -67.694165 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -5.212 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -90.902088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.902088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902088 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.120 local terms energy: -58.625604 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -85.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.649017 (E_RNA) where: Base-Base interactions energy: -26.383 where: short stacking energy: -18.860 Base-Backbone interact. energy: -0.184 local terms energy: -59.081418 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -1.638 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -86.020548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.020548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.020548 (E_RNA) where: Base-Base interactions energy: -35.829 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.108 local terms energy: -50.083768 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -1.014 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -239.214453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.214453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.214453 (E_RNA) where: Base-Base interactions energy: -155.592 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.527 local terms energy: -83.095864 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -20.574 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: 89 Temperature: 0.950000 Total energy: -169.610617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.610617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.610617 (E_RNA) where: Base-Base interactions energy: -99.104 where: short stacking energy: -55.427 Base-Backbone interact. energy: -1.667 local terms energy: -68.839718 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -12.160 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -134.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.329151 (E_RNA) where: Base-Base interactions energy: -63.267 where: short stacking energy: -48.046 Base-Backbone interact. energy: -0.369 local terms energy: -70.692461 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -12.220 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -131.706701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.706701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.706701 (E_RNA) where: Base-Base interactions energy: -60.708 where: short stacking energy: -47.836 Base-Backbone interact. energy: 0.030 local terms energy: -71.028801 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -126.541308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.541308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.541308 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -56.503 Base-Backbone interact. energy: -0.480 local terms energy: -68.467780 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -16.680 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -103.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.068655 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -40.937 Base-Backbone interact. energy: 1.337 local terms energy: -63.469112 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -100.762136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.762136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.762136 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.225 local terms energy: -60.678873 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -101.425166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.425166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425166 (E_RNA) where: Base-Base interactions energy: -41.329 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.301 local terms energy: -59.795112 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -96.324986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.324986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.324986 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.065 local terms energy: -59.180613 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -86.743798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.743798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.743798 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.156 local terms energy: -53.479214 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -5.672 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -230.563207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563207 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -65.999 Base-Backbone interact. energy: 0.135 local terms energy: -79.565719 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -20.221 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -203.903300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.903300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.903300 (E_RNA) where: Base-Base interactions energy: -119.676 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.364 local terms energy: -83.864259 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -155.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.481110 (E_RNA) where: Base-Base interactions energy: -78.610 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.492 local terms energy: -76.379371 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -14.515 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -132.458544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.458544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.458544 (E_RNA) where: Base-Base interactions energy: -57.464 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.004 local terms energy: -74.990690 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -118.759221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.759221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.759221 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.684 local terms energy: -69.551023 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -120.301220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.301220 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.028 local terms energy: -67.425322 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.635 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -92.148409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.148409 (E_RNA) where: Base-Base interactions energy: -40.398 where: short stacking energy: -28.068 Base-Backbone interact. energy: -1.135 local terms energy: -50.615156 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -1.699 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -92.825832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.825832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.825832 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.103 local terms energy: -58.507672 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -86.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.700540 (E_RNA) where: Base-Base interactions energy: -28.422 where: short stacking energy: -22.576 Base-Backbone interact. energy: 0.931 local terms energy: -59.208738 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -84.435634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.435634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.435634 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.307 local terms energy: -40.906541 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -1.148 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -242.401994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.401994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.401994 (E_RNA) where: Base-Base interactions energy: -151.014 where: short stacking energy: -68.133 Base-Backbone interact. energy: -0.706 local terms energy: -90.681475 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -202.739433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.739433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739433 (E_RNA) where: Base-Base interactions energy: -123.215 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.645 local terms energy: -78.878702 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -178.833929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.833929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.833929 (E_RNA) where: Base-Base interactions energy: -105.027 where: short stacking energy: -59.346 Base-Backbone interact. energy: 0.002 local terms energy: -73.808719 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -127.618377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.618377 (E_RNA) where: Base-Base interactions energy: -49.660 where: short stacking energy: -44.533 Base-Backbone interact. energy: -1.012 local terms energy: -76.945916 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -128.778513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778513 (E_RNA) where: Base-Base interactions energy: -58.221 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.139 local terms energy: -70.418864 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -101.783731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.783731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.783731 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -37.193 Base-Backbone interact. energy: -1.811 local terms energy: -57.924178 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -100.498093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.498093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.498093 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.493 local terms energy: -61.347530 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.123 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -87.877177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.877177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.877177 (E_RNA) where: Base-Base interactions energy: -24.711 where: short stacking energy: -24.711 Base-Backbone interact. energy: -0.159 local terms energy: -63.006638 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.214 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -93.073643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073643 (E_RNA) where: Base-Base interactions energy: -32.710 where: short stacking energy: -32.710 Base-Backbone interact. energy: -0.072 local terms energy: -60.292017 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -7.517 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -77.141892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.141892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.141892 (E_RNA) where: Base-Base interactions energy: -25.263 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.279 local terms energy: -51.600235 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: 5.262 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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -239.449544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.449544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.449544 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.498 local terms energy: -86.451245 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -204.455921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.455921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.455921 (E_RNA) where: Base-Base interactions energy: -115.353 where: short stacking energy: -71.886 Base-Backbone interact. energy: -1.500 local terms energy: -87.602392 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -19.682 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -164.849361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.849361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.849361 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.619 local terms energy: -70.466934 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -159.448286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.448286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.448286 (E_RNA) where: Base-Base interactions energy: -77.706 where: short stacking energy: -48.778 Base-Backbone interact. energy: -0.284 local terms energy: -81.458672 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -17.519 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -118.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.942447 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.223 local terms energy: -68.957505 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -124.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.740272 (E_RNA) where: Base-Base interactions energy: -56.395 where: short stacking energy: -43.141 Base-Backbone interact. energy: 0.654 local terms energy: -68.999339 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -92.284930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.284930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.284930 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.038 local terms energy: -61.882119 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -91.419402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.419402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.419402 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -42.384 Base-Backbone interact. energy: -0.035 local terms energy: -48.631145 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -2.277 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -91.494820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.494820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494820 (E_RNA) where: Base-Base interactions energy: -31.703 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.105 local terms energy: -59.687039 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -91.624629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.624629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.624629 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -36.427 Base-Backbone interact. energy: 2.618 local terms energy: -53.834713 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -232.670035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.670035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.670035 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.100 local terms energy: -79.366481 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -204.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.374072 (E_RNA) where: Base-Base interactions energy: -118.530 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.713 local terms energy: -85.130303 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -19.868 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: 93 Temperature: 1.000000 Total energy: -186.946370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.946370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.946370 (E_RNA) where: Base-Base interactions energy: -117.085 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.048 local terms energy: -69.813521 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -134.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.031384 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.772 local terms energy: -64.862499 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -106.331342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.331342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331342 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.017 local terms energy: -68.998809 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -4.619 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -110.452035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.452035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.452035 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.184 local terms energy: -62.494527 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -87.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.621861 (E_RNA) where: Base-Base interactions energy: -36.060 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.010 local terms energy: -51.551428 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -1.976 tors. eta vs tors. theta energy: -4.292 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -94.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.682724 (E_RNA) where: Base-Base interactions energy: -37.470 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.366 local terms energy: -56.846432 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -5.124 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -89.264791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.264791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.264791 (E_RNA) where: Base-Base interactions energy: -23.941 where: short stacking energy: -23.941 Base-Backbone interact. energy: -0.307 local terms energy: -65.016299 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -2.486 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: 93 Temperature: 1.350000 Total energy: -80.787858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.787858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.787858 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -25.512 Base-Backbone interact. energy: -0.864 local terms energy: -48.209747 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -213.896954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.896954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.896954 (E_RNA) where: Base-Base interactions energy: -127.064 where: short stacking energy: -67.730 Base-Backbone interact. energy: -0.002 local terms energy: -86.831110 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -22.817 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -215.063004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.063004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.063004 (E_RNA) where: Base-Base interactions energy: -142.078 where: short stacking energy: -70.221 Base-Backbone interact. energy: 0.230 local terms energy: -73.214729 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -165.775231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.775231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.775231 (E_RNA) where: Base-Base interactions energy: -98.112 where: short stacking energy: -47.209 Base-Backbone interact. energy: -0.110 local terms energy: -67.553119 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -149.249787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.249787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.249787 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.537 local terms energy: -75.663806 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -109.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154863 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -39.173 Base-Backbone interact. energy: 1.760 local terms energy: -66.592069 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -7.203 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -100.352671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.352671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.352671 (E_RNA) where: Base-Base interactions energy: -38.668 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.117 local terms energy: -61.568297 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.944 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -97.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222273 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.409 local terms energy: -62.763381 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -98.104028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.104028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.104028 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.103 local terms energy: -55.201135 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -87.176291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.176291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.176291 (E_RNA) where: Base-Base interactions energy: -35.944 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.454 local terms energy: -50.778314 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -87.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.594320 (E_RNA) where: Base-Base interactions energy: -26.294 where: short stacking energy: -26.294 Base-Backbone interact. energy: 0.162 local terms energy: -61.462709 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -200.344857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.344857 (E_RNA) where: Base-Base interactions energy: -121.537 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.010 local terms energy: -78.798044 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -229.583857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.583857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.583857 (E_RNA) where: Base-Base interactions energy: -142.261 where: short stacking energy: -64.625 Base-Backbone interact. energy: -1.193 local terms energy: -86.129538 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -151.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.826301 (E_RNA) where: Base-Base interactions energy: -86.250 where: short stacking energy: -48.866 Base-Backbone interact. energy: -0.814 local terms energy: -64.762740 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -159.733206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.733206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.733206 (E_RNA) where: Base-Base interactions energy: -88.193 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.971 local terms energy: -70.569082 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -110.551332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.551332 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.031 local terms energy: -69.914624 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -107.867062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.867062 (E_RNA) where: Base-Base interactions energy: -41.769 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.086 local terms energy: -66.012465 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -95.889964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.889964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.889964 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -38.187 Base-Backbone interact. energy: -0.153 local terms energy: -57.549555 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -4.426 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -92.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.004479 (E_RNA) where: Base-Base interactions energy: -32.195 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.441 local terms energy: -59.367565 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -89.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.214542 (E_RNA) where: Base-Base interactions energy: -32.061 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.454 local terms energy: -56.699676 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -0.328 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -76.414205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.414205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.414205 (E_RNA) where: Base-Base interactions energy: -30.926 where: short stacking energy: -27.645 Base-Backbone interact. energy: 2.224 local terms energy: -47.712627 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -235.540379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.540379 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.381 local terms energy: -82.192752 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -209.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.213270 (E_RNA) where: Base-Base interactions energy: -122.470 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.912 local terms energy: -85.831247 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -152.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.599498 (E_RNA) where: Base-Base interactions energy: -82.345 where: short stacking energy: -54.498 Base-Backbone interact. energy: -0.774 local terms energy: -69.480412 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -152.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.964594 (E_RNA) where: Base-Base interactions energy: -81.611 where: short stacking energy: -56.962 Base-Backbone interact. energy: 0.362 local terms energy: -71.715637 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -11.630 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -110.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677594 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.055 local terms energy: -69.107373 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -10.824 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -111.544189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.544189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.544189 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.133 local terms energy: -71.646853 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.416991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.416991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.416991 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -37.063 Base-Backbone interact. energy: -1.192 local terms energy: -61.562183 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -109.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.246977 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.018 local terms energy: -64.879833 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -86.570630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.570630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.570630 (E_RNA) where: Base-Base interactions energy: -34.515 where: short stacking energy: -18.453 Base-Backbone interact. energy: -0.193 local terms energy: -51.863331 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -88.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.556392 (E_RNA) where: Base-Base interactions energy: -25.546 where: short stacking energy: -22.096 Base-Backbone interact. energy: -0.312 local terms energy: -62.698619 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -235.502986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.502986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.502986 (E_RNA) where: Base-Base interactions energy: -147.469 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.435 local terms energy: -87.599377 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -20.677 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: 97 Temperature: 0.950000 Total energy: -234.746462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.746462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.746462 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -71.175 Base-Backbone interact. energy: -1.105 local terms energy: -85.599702 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -23.399 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: 97 Temperature: 1.000000 Total energy: -149.569875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.569875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.569875 (E_RNA) where: Base-Base interactions energy: -75.380 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.250 local terms energy: -73.940479 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -149.771431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.771431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.771431 (E_RNA) where: Base-Base interactions energy: -73.991 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.396 local terms energy: -75.384413 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -120.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.723940 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -41.179 Base-Backbone interact. energy: 0.043 local terms energy: -66.075496 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -106.366038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.366038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.366038 (E_RNA) where: Base-Base interactions energy: -49.213 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.096 local terms energy: -57.056557 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -97.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381961 (E_RNA) where: Base-Base interactions energy: -37.421 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.320 local terms energy: -59.641436 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -107.196943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.196943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.196943 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -42.794 Base-Backbone interact. energy: -0.183 local terms energy: -62.809553 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -9.114 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -91.181245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.181245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.181245 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -34.742 Base-Backbone interact. energy: -0.292 local terms energy: -54.357207 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -93.910007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.910007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.910007 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -34.223 Base-Backbone interact. energy: 2.663 local terms energy: -62.349515 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -8.501 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -233.393232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.393232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.393232 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.298 local terms energy: -84.054793 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -19.586 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -226.886035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.886035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.886035 (E_RNA) where: Base-Base interactions energy: -142.395 where: short stacking energy: -77.449 Base-Backbone interact. energy: -1.989 local terms energy: -82.501886 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -129.982883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.982883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.982883 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.215 local terms energy: -69.876503 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -139.666372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.666372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.666372 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -48.706 Base-Backbone interact. energy: -0.778 local terms energy: -68.209003 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -126.126058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.126058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.126058 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.002 local terms energy: -75.847538 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -13.432 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: 98 Temperature: 1.150000 Total energy: -115.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.436333 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -38.365 Base-Backbone interact. energy: -0.006 local terms energy: -70.307473 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -10.721 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -97.364257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.364257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.364257 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.127 local terms energy: -51.403561 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -85.680309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.680309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.680309 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -30.852 Base-Backbone interact. energy: 0.521 local terms energy: -50.894814 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -6.011 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -79.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.912500 (E_RNA) where: Base-Base interactions energy: -31.619 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.073 local terms energy: -48.220343 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -85.321424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.321424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.321424 (E_RNA) where: Base-Base interactions energy: -25.054 where: short stacking energy: -25.054 Base-Backbone interact. energy: -0.086 local terms energy: -60.181970 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -244.927182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.927182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.927182 (E_RNA) where: Base-Base interactions energy: -156.773 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.550 local terms energy: -87.604653 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -213.429657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.429657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.429657 (E_RNA) where: Base-Base interactions energy: -130.612 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.000 local terms energy: -82.817088 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -129.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.377770 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.085 local terms energy: -66.298570 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -149.877082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.877082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.877082 (E_RNA) where: Base-Base interactions energy: -82.316 where: short stacking energy: -47.716 Base-Backbone interact. energy: -0.089 local terms energy: -67.471795 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -111.651679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.651679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.651679 (E_RNA) where: Base-Base interactions energy: -42.056 where: short stacking energy: -42.056 Base-Backbone interact. energy: -0.126 local terms energy: -69.470462 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -103.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.777666 (E_RNA) where: Base-Base interactions energy: -38.635 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.420 local terms energy: -64.722609 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -105.770625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.770625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.770625 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.192 local terms energy: -52.833952 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: 0.232 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -92.156097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.156097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.156097 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -37.975 Base-Backbone interact. energy: -1.286 local terms energy: -52.409507 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -2.701 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: 99 Temperature: 1.300000 Total energy: -95.518791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.518791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.518791 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.037 local terms energy: -50.504874 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -78.093924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.093924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.093924 (E_RNA) where: Base-Base interactions energy: -25.805 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.087 local terms energy: -52.201926 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -240.297100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.297100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.297100 (E_RNA) where: Base-Base interactions energy: -152.789 where: short stacking energy: -77.566 Base-Backbone interact. energy: -2.018 local terms energy: -85.489947 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -219.690187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.690187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.690187 (E_RNA) where: Base-Base interactions energy: -136.077 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.845 local terms energy: -82.767606 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -177.097564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.097564 (E_RNA) where: Base-Base interactions energy: -101.112 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.323 local terms energy: -75.661728 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -17.774 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -119.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.875116 (E_RNA) where: Base-Base interactions energy: -47.780 where: short stacking energy: -48.348 Base-Backbone interact. energy: -0.151 local terms energy: -71.944387 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -7.461 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -122.150917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.150917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.150917 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -52.310 Base-Backbone interact. energy: -0.374 local terms energy: -57.858333 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -105.677727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.677727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.677727 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.631 local terms energy: -66.627156 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -96.438961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.438961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.438961 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -33.798 Base-Backbone interact. energy: -0.146 local terms energy: -58.894307 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -87.823114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.823114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.823114 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.295 local terms energy: -46.471714 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -102.456450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.456450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.456450 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.166 local terms energy: -55.072064 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -5.997 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -81.408630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.408630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.408630 (E_RNA) where: Base-Base interactions energy: -29.863 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.128 local terms energy: -51.418188 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -226.488570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.488570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.488570 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -65.919 Base-Backbone interact. energy: 0.097 local terms energy: -83.857662 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -215.729172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.729172 (E_RNA) where: Base-Base interactions energy: -130.938 where: short stacking energy: -67.357 Base-Backbone interact. energy: 0.812 local terms energy: -85.602724 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -22.052 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: 101 Temperature: 1.000000 Total energy: -189.445941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445941 (E_RNA) where: Base-Base interactions energy: -118.037 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.106 local terms energy: -71.303020 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -14.940 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -116.819706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.819706 (E_RNA) where: Base-Base interactions energy: -47.822 where: short stacking energy: -47.822 Base-Backbone interact. energy: -0.079 local terms energy: -68.918077 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -9.463 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -104.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846598 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.035 local terms energy: -68.748120 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -4.866 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -111.052769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.052769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.052769 (E_RNA) where: Base-Base interactions energy: -48.202 where: short stacking energy: -46.865 Base-Backbone interact. energy: 0.632 local terms energy: -63.483166 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -7.760 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -88.476274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.476274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.476274 (E_RNA) where: Base-Base interactions energy: -25.604 where: short stacking energy: -23.351 Base-Backbone interact. energy: -0.133 local terms energy: -62.739583 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -4.873 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: 101 Temperature: 1.250000 Total energy: -81.721228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.721228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.721228 (E_RNA) where: Base-Base interactions energy: -27.228 where: short stacking energy: -24.261 Base-Backbone interact. energy: -0.750 local terms energy: -53.742900 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -102.870337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.870337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.870337 (E_RNA) where: Base-Base interactions energy: -40.332 where: short stacking energy: -38.250 Base-Backbone interact. energy: -0.061 local terms energy: -62.476850 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -82.839686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.839686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.839686 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -27.199 Base-Backbone interact. energy: -1.340 local terms energy: -46.126358 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -216.886860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886860 (E_RNA) where: Base-Base interactions energy: -127.051 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.083 local terms energy: -89.752983 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -241.811421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.811421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.811421 (E_RNA) where: Base-Base interactions energy: -155.012 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.410 local terms energy: -86.388586 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -194.668774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.668774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.668774 (E_RNA) where: Base-Base interactions energy: -112.360 where: short stacking energy: -61.570 Base-Backbone interact. energy: 0.275 local terms energy: -82.583646 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -116.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293069 (E_RNA) where: Base-Base interactions energy: -50.851 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.292 local terms energy: -65.150653 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -115.659882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.659882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.659882 (E_RNA) where: Base-Base interactions energy: -47.476 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.028 local terms energy: -68.156022 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -98.653999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.653999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.653999 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.153 local terms energy: -63.501773 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -93.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.001761 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -28.199 Base-Backbone interact. energy: -0.445 local terms energy: -52.629220 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -91.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.487237 (E_RNA) where: Base-Base interactions energy: -33.328 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.156 local terms energy: -58.003077 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 0.082 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -86.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.333086 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -32.162 Base-Backbone interact. energy: -1.199 local terms energy: -52.344395 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -81.788510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.788510 (E_RNA) where: Base-Base interactions energy: -25.321 where: short stacking energy: -25.321 Base-Backbone interact. energy: -0.043 local terms energy: -56.425005 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.822 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -210.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.516817 (E_RNA) where: Base-Base interactions energy: -126.112 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.040 local terms energy: -84.364633 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -16.074 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: 103 Temperature: 0.950000 Total energy: -194.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.207947 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.232 local terms energy: -73.045576 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -214.038492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.038492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.038492 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.262 local terms energy: -75.197447 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -146.552966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.552966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.552966 (E_RNA) where: Base-Base interactions energy: -76.125 where: short stacking energy: -51.212 Base-Backbone interact. energy: 0.399 local terms energy: -70.826897 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -111.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.567001 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.027 local terms energy: -67.700990 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -7.389 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -104.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.670137 (E_RNA) where: Base-Base interactions energy: -50.173 where: short stacking energy: -38.834 Base-Backbone interact. energy: -1.392 local terms energy: -53.105344 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -98.017775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017775 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -35.667 Base-Backbone interact. energy: 0.232 local terms energy: -61.856979 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -97.204176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.204176 (E_RNA) where: Base-Base interactions energy: -46.048 where: short stacking energy: -32.511 Base-Backbone interact. energy: 0.075 local terms energy: -51.231459 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -88.056632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.056632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.056632 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.062 local terms energy: -54.022668 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.759 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: 103 Temperature: 1.350000 Total energy: -82.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.320497 (E_RNA) where: Base-Base interactions energy: -32.299 where: short stacking energy: -30.248 Base-Backbone interact. energy: -0.371 local terms energy: -49.650210 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -220.726788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726788 (E_RNA) where: Base-Base interactions energy: -138.957 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.015 local terms energy: -81.755072 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -211.644735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644735 (E_RNA) where: Base-Base interactions energy: -125.385 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.615 local terms energy: -85.644660 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -204.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.182273 (E_RNA) where: Base-Base interactions energy: -123.038 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.185 local terms energy: -80.959285 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -16.582 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: 104 Temperature: 1.050000 Total energy: -161.839568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.839568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.839568 (E_RNA) where: Base-Base interactions energy: -75.650 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.005 local terms energy: -86.184924 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -115.783785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783785 (E_RNA) where: Base-Base interactions energy: -51.441 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.066 local terms energy: -64.276867 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -10.058 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -117.146407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.146407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.146407 (E_RNA) where: Base-Base interactions energy: -49.772 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.094 local terms energy: -67.280640 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -10.334 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -94.554814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.554814 (E_RNA) where: Base-Base interactions energy: -33.290 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.141 local terms energy: -61.123798 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -4.326 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: 104 Temperature: 1.250000 Total energy: -93.180194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.180194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.180194 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -36.174 Base-Backbone interact. energy: -1.687 local terms energy: -54.942173 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -84.922159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.922159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.922159 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.042 local terms energy: -48.244174 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -2.478 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -83.439074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.439074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.439074 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.197 local terms energy: -49.649257 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -213.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.740940 (E_RNA) where: Base-Base interactions energy: -136.017 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.002 local terms energy: -77.721523 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -201.121332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.121332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.121332 (E_RNA) where: Base-Base interactions energy: -129.707 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.386 local terms energy: -71.027954 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -207.093872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093872 (E_RNA) where: Base-Base interactions energy: -122.316 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.072 local terms energy: -84.706080 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -19.322 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: 105 Temperature: 1.050000 Total energy: -154.178149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.178149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.178149 (E_RNA) where: Base-Base interactions energy: -83.987 where: short stacking energy: -48.432 Base-Backbone interact. energy: -2.026 local terms energy: -68.164681 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -123.167041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.167041 (E_RNA) where: Base-Base interactions energy: -48.741 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.042 local terms energy: -74.383697 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -103.543899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.543899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543899 (E_RNA) where: Base-Base interactions energy: -37.362 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.059 local terms energy: -66.123049 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -105.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.392277 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.123 local terms energy: -61.194167 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -5.295 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -98.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357857 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -30.927 Base-Backbone interact. energy: -0.415 local terms energy: -63.535963 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -10.142 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -87.459459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.459459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.459459 (E_RNA) where: Base-Base interactions energy: -25.783 where: short stacking energy: -23.776 Base-Backbone interact. energy: 0.232 local terms energy: -61.907529 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -85.208134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.208134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.208134 (E_RNA) where: Base-Base interactions energy: -26.697 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.143 local terms energy: -58.367513 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -220.448356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448356 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -74.789 Base-Backbone interact. energy: -2.071 local terms energy: -81.161630 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -231.123401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123401 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.000 local terms energy: -88.916558 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -208.038351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.038351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.038351 (E_RNA) where: Base-Base interactions energy: -124.723 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.699 local terms energy: -82.617058 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -143.507740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.507740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.507740 (E_RNA) where: Base-Base interactions energy: -74.515 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.476 local terms energy: -68.516750 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -131.006205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.006205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.006205 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.145 local terms energy: -68.728176 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.114 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -110.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.577464 (E_RNA) where: Base-Base interactions energy: -49.749 where: short stacking energy: -49.749 Base-Backbone interact. energy: -1.205 local terms energy: -59.623552 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -102.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.749587 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.104 local terms energy: -63.097215 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -105.225938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.225938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.225938 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -33.308 Base-Backbone interact. energy: 0.088 local terms energy: -68.267759 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -10.303 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -79.778489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.778489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.778489 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.276 local terms energy: -47.417417 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -1.336 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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -84.844031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.844031 (E_RNA) where: Base-Base interactions energy: -18.334 where: short stacking energy: -15.342 Base-Backbone interact. energy: -0.255 local terms energy: -66.255150 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -238.900556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.900556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.900556 (E_RNA) where: Base-Base interactions energy: -159.444 where: short stacking energy: -58.898 Base-Backbone interact. energy: -0.457 local terms energy: -78.999474 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -234.739900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.739900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.739900 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.648 local terms energy: -85.973751 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -191.965203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.965203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.965203 (E_RNA) where: Base-Base interactions energy: -112.635 where: short stacking energy: -64.381 Base-Backbone interact. energy: -1.581 local terms energy: -77.749094 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -17.980 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: 107 Temperature: 1.050000 Total energy: -123.060389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.060389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.060389 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.025 local terms energy: -70.628331 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -110.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.830973 (E_RNA) where: Base-Base interactions energy: -56.569 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.141 local terms energy: -54.120472 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -111.020362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.020362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.020362 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.018 local terms energy: -65.869126 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -103.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.853794 (E_RNA) where: Base-Base interactions energy: -42.012 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.435 local terms energy: -61.407108 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -96.978189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.978189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.978189 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -42.252 Base-Backbone interact. energy: -0.305 local terms energy: -54.420907 where: bonds (distance) C4'-P energy: -6.473 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -8.895 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -83.197556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.197556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.197556 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.327 local terms energy: -50.412226 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -4.121 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -76.747174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.747174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.747174 (E_RNA) where: Base-Base interactions energy: -22.674 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.180 local terms energy: -53.893394 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -238.542265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542265 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -70.175 Base-Backbone interact. energy: -2.021 local terms energy: -82.573516 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -221.312579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.312579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.312579 (E_RNA) where: Base-Base interactions energy: -132.891 where: short stacking energy: -65.241 Base-Backbone interact. energy: -1.121 local terms energy: -87.300009 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -185.451914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.451914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.451914 (E_RNA) where: Base-Base interactions energy: -109.640 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.008 local terms energy: -75.803879 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -123.749770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.749770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.749770 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.998 local terms energy: -67.525366 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -133.885021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.885021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.885021 (E_RNA) where: Base-Base interactions energy: -65.320 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.168 local terms energy: -68.396892 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -113.754820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.754820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.754820 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.085 local terms energy: -65.524104 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -108.960109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.960109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.960109 (E_RNA) where: Base-Base interactions energy: -39.793 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.127 local terms energy: -69.039741 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -11.695 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -96.522757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.522757 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.110 local terms energy: -53.570479 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -4.435 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -90.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.876545 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.620 local terms energy: -54.709619 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -2.061 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: 108 Temperature: 1.350000 Total energy: -80.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.689424 (E_RNA) where: Base-Base interactions energy: -29.396 where: short stacking energy: -21.523 Base-Backbone interact. energy: -1.245 local terms energy: -50.048541 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 1.952 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -247.159766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.159766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.159766 (E_RNA) where: Base-Base interactions energy: -164.599 where: short stacking energy: -74.236 Base-Backbone interact. energy: 0.008 local terms energy: -82.568615 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -24.306 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -203.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795628 (E_RNA) where: Base-Base interactions energy: -120.758 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.001 local terms energy: -83.037255 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -206.152941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.152941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.152941 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.218 local terms energy: -73.414800 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -136.568312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.568312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.568312 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.036 local terms energy: -72.689292 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -108.677058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677058 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.496 local terms energy: -60.749067 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -132.245999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.245999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245999 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.827 local terms energy: -62.466814 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -3.058 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -102.762943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.762943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.762943 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -35.575 Base-Backbone interact. energy: -0.137 local terms energy: -67.050568 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -11.074 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -97.782697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.782697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782697 (E_RNA) where: Base-Base interactions energy: -51.637 where: short stacking energy: -41.810 Base-Backbone interact. energy: 1.091 local terms energy: -47.235919 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -5.515 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -91.969334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.969334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.969334 (E_RNA) where: Base-Base interactions energy: -37.481 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.005 local terms energy: -54.483215 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -91.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.545044 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -23.612 Base-Backbone interact. energy: -0.237 local terms energy: -52.412171 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -2.041 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -241.992420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.992420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.992420 (E_RNA) where: Base-Base interactions energy: -157.317 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.280 local terms energy: -84.395762 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -198.309249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.309249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309249 (E_RNA) where: Base-Base interactions energy: -114.123 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.051 local terms energy: -84.135007 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.894 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -217.273024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.273024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.273024 (E_RNA) where: Base-Base interactions energy: -129.285 where: short stacking energy: -61.057 Base-Backbone interact. energy: -1.244 local terms energy: -86.744881 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -128.781247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.781247 (E_RNA) where: Base-Base interactions energy: -57.189 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.022 local terms energy: -71.570347 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -115.029571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.029571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.029571 (E_RNA) where: Base-Base interactions energy: -58.216 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.230 local terms energy: -56.583673 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -112.005636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.005636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.005636 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -39.296 Base-Backbone interact. energy: -1.271 local terms energy: -54.415162 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -105.949997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.949997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.949997 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -32.249 Base-Backbone interact. energy: 2.061 local terms energy: -71.983559 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -92.608883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.608883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.608883 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.397 local terms energy: -59.872086 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.120 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -102.883091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.883091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.883091 (E_RNA) where: Base-Base interactions energy: -38.125 where: short stacking energy: -30.406 Base-Backbone interact. energy: 3.497 local terms energy: -68.254916 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -9.394 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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -101.882500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882500 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.443 local terms energy: -61.690021 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -234.594270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.594270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.594270 (E_RNA) where: Base-Base interactions energy: -148.249 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.280 local terms energy: -86.065073 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -224.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.379412 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.254 local terms energy: -75.000737 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -21.192 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -202.833313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.833313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833313 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.011 local terms energy: -78.269088 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.613 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -118.232660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232660 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.873 local terms energy: -67.092390 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -7.769 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -106.633995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633995 (E_RNA) where: Base-Base interactions energy: -35.896 where: short stacking energy: -35.896 Base-Backbone interact. energy: 0.190 local terms energy: -70.927956 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -101.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614677 (E_RNA) where: Base-Base interactions energy: -39.946 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.502 local terms energy: -61.166876 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -3.517 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -113.696641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.696641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.696641 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.148 local terms energy: -65.408047 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -94.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.284489 (E_RNA) where: Base-Base interactions energy: -28.057 where: short stacking energy: -26.330 Base-Backbone interact. energy: 0.558 local terms energy: -66.785008 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -96.765022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.765022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.765022 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.082 local terms energy: -59.670907 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -88.087267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.087267 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.500 local terms energy: -47.941085 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -234.114300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.114300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.114300 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.128 local terms energy: -85.241268 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -20.005 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -221.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.550486 (E_RNA) where: Base-Base interactions energy: -141.784 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.443 local terms energy: -79.322870 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -197.179466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.179466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.179466 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.058 local terms energy: -83.540173 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -124.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.390250 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.028 local terms energy: -76.783065 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -13.158 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -123.905597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.905597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.905597 (E_RNA) where: Base-Base interactions energy: -58.775 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.136 local terms energy: -64.995040 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -102.909359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.909359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.909359 (E_RNA) where: Base-Base interactions energy: -43.582 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.248 local terms energy: -59.079502 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -101.748707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748707 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.919 local terms energy: -58.555217 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -103.914732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.914732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914732 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.962 local terms energy: -62.057478 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -90.358173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.358173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.358173 (E_RNA) where: Base-Base interactions energy: -44.265 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.431 local terms energy: -45.662233 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -5.461 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -79.713412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.713412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.713412 (E_RNA) where: Base-Base interactions energy: -29.852 where: short stacking energy: -29.836 Base-Backbone interact. energy: 1.675 local terms energy: -51.536482 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -229.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533120 (E_RNA) where: Base-Base interactions energy: -140.582 where: short stacking energy: -68.814 Base-Backbone interact. energy: -0.101 local terms energy: -88.850589 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -208.484916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.484916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.484916 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.375 local terms energy: -83.830901 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -222.074800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074800 (E_RNA) where: Base-Base interactions energy: -141.470 where: short stacking energy: -63.037 Base-Backbone interact. energy: -1.197 local terms energy: -79.408619 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -17.846 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -120.709138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.709138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.709138 (E_RNA) where: Base-Base interactions energy: -52.438 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.086 local terms energy: -68.185552 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -105.552978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.552978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.552978 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.112 local terms energy: -59.687362 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -96.296565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.296565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.296565 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -34.355 Base-Backbone interact. energy: 0.395 local terms energy: -62.336624 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -119.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126803 (E_RNA) where: Base-Base interactions energy: -50.933 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.621 local terms energy: -67.573122 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -95.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.159011 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -37.927 Base-Backbone interact. energy: 0.151 local terms energy: -57.383503 where: bonds (distance) C4'-P energy: -5.703 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -8.476 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -92.974547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.974547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.974547 (E_RNA) where: Base-Base interactions energy: -33.689 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.114 local terms energy: -59.171384 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -105.617708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617708 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.190 local terms energy: -57.810565 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -248.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.729754 (E_RNA) where: Base-Base interactions energy: -157.421 where: short stacking energy: -70.854 Base-Backbone interact. energy: -0.373 local terms energy: -90.935648 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -206.457523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.457523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.457523 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.985 local terms energy: -79.359708 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -203.521801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.521801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521801 (E_RNA) where: Base-Base interactions energy: -120.357 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.216 local terms energy: -82.949056 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -126.508271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.508271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.508271 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.006 local terms energy: -70.936564 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -104.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599123 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -32.638 Base-Backbone interact. energy: 0.310 local terms energy: -69.934672 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -10.463 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -96.837120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.837120 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.107 local terms energy: -61.799936 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -102.249146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.249146 (E_RNA) where: Base-Base interactions energy: -45.045 where: short stacking energy: -34.347 Base-Backbone interact. energy: -0.123 local terms energy: -57.081159 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.025 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -92.907376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.907376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.907376 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -34.951 Base-Backbone interact. energy: -0.351 local terms energy: -52.791411 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -0.829 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -94.106741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.106741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.106741 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -19.900 Base-Backbone interact. energy: -1.385 local terms energy: -56.922419 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: 1.293 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.405105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.405105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.405105 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -31.229 Base-Backbone interact. energy: -0.346 local terms energy: -47.363005 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -0.241 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -247.794027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.794027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794027 (E_RNA) where: Base-Base interactions energy: -161.374 where: short stacking energy: -73.058 Base-Backbone interact. energy: -1.223 local terms energy: -85.196867 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -216.794460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.794460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.794460 (E_RNA) where: Base-Base interactions energy: -138.796 where: short stacking energy: -64.005 Base-Backbone interact. energy: 0.263 local terms energy: -78.261725 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -174.886936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.886936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.886936 (E_RNA) where: Base-Base interactions energy: -98.824 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.350 local terms energy: -75.712973 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -140.030440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.030440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.030440 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.398 local terms energy: -79.225421 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -103.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.413397 (E_RNA) where: Base-Base interactions energy: -44.308 where: short stacking energy: -36.413 Base-Backbone interact. energy: 1.449 local terms energy: -60.554272 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -1.969 tors. eta vs tors. theta energy: -6.744 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -100.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.603926 (E_RNA) where: Base-Base interactions energy: -41.714 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.186 local terms energy: -58.703453 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -9.907 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -98.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.083191 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -35.568 Base-Backbone interact. energy: -0.288 local terms energy: -62.227088 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -86.844692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.844692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.844692 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -17.069 Base-Backbone interact. energy: -0.575 local terms energy: -47.522241 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: 6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -101.074935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.074935 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.422 local terms energy: -56.998287 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -80.931117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.931117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.931117 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.100 local terms energy: -48.812209 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -233.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257910 (E_RNA) where: Base-Base interactions energy: -149.371 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.205 local terms energy: -83.681726 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.043 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -222.567851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.567851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.567851 (E_RNA) where: Base-Base interactions energy: -139.542 where: short stacking energy: -69.808 Base-Backbone interact. energy: -0.712 local terms energy: -82.313913 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -167.823103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.823103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.823103 (E_RNA) where: Base-Base interactions energy: -90.720 where: short stacking energy: -48.410 Base-Backbone interact. energy: 0.034 local terms energy: -77.137332 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -8.710 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -116.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.271868 (E_RNA) where: Base-Base interactions energy: -44.212 where: short stacking energy: -39.164 Base-Backbone interact. energy: -0.077 local terms energy: -71.982956 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -12.550 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -116.059489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.059489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059489 (E_RNA) where: Base-Base interactions energy: -55.240 where: short stacking energy: -51.268 Base-Backbone interact. energy: -0.130 local terms energy: -60.690106 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -103.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.383159 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.633 local terms energy: -54.895912 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -106.798335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.798335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.798335 (E_RNA) where: Base-Base interactions energy: -41.498 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.052 local terms energy: -65.248480 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -104.001178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.001178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001178 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.110 local terms energy: -59.988528 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -6.759 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -98.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.183228 (E_RNA) where: Base-Base interactions energy: -42.412 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.137 local terms energy: -55.634031 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -4.575 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -91.358506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.358506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.358506 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.580 local terms energy: -55.750634 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -231.301717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.301717 (E_RNA) where: Base-Base interactions energy: -135.666 where: short stacking energy: -68.488 Base-Backbone interact. energy: 0.509 local terms energy: -96.144601 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -213.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.060321 (E_RNA) where: Base-Base interactions energy: -135.402 where: short stacking energy: -62.683 Base-Backbone interact. energy: -0.092 local terms energy: -77.566954 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -193.638138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.638138 (E_RNA) where: Base-Base interactions energy: -106.997 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.010 local terms energy: -86.631707 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.872 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -120.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.813021 (E_RNA) where: Base-Base interactions energy: -51.087 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.085 local terms energy: -69.641127 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -107.189824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.189824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.189824 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -40.407 Base-Backbone interact. energy: -0.921 local terms energy: -60.485468 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -103.898222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.898222 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -41.510 Base-Backbone interact. energy: -1.413 local terms energy: -59.573792 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -1.867 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -88.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.253866 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -33.088 Base-Backbone interact. energy: -0.369 local terms energy: -46.146678 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -88.576561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.576561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.576561 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.357 local terms energy: -62.046508 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -91.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.163149 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -26.453 Base-Backbone interact. energy: -0.308 local terms energy: -57.909574 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -79.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.022128 (E_RNA) where: Base-Base interactions energy: -23.946 where: short stacking energy: -15.666 Base-Backbone interact. energy: -1.292 local terms energy: -53.783746 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: 5.778 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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -241.030919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.030919 (E_RNA) where: Base-Base interactions energy: -149.983 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.014 local terms energy: -91.033552 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -194.126219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.126219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.126219 (E_RNA) where: Base-Base interactions energy: -113.742 where: short stacking energy: -52.471 Base-Backbone interact. energy: -1.206 local terms energy: -79.178531 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -16.210 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -192.311827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.311827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.311827 (E_RNA) where: Base-Base interactions energy: -116.080 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.755 local terms energy: -75.476817 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -124.390471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.390471 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -44.404 Base-Backbone interact. energy: -0.122 local terms energy: -79.863863 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -109.047057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.047057 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.202 local terms energy: -61.620509 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -121.881004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.881004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.881004 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.052 local terms energy: -77.792651 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -106.604869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604869 (E_RNA) where: Base-Base interactions energy: -48.676 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.032 local terms energy: -57.896347 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -105.099345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.099345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.099345 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.243 local terms energy: -59.110298 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -86.136354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.136354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.136354 (E_RNA) where: Base-Base interactions energy: -30.303 where: short stacking energy: -30.206 Base-Backbone interact. energy: -1.320 local terms energy: -54.513276 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -4.823 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -76.647201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.647201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.647201 (E_RNA) where: Base-Base interactions energy: -18.384 where: short stacking energy: -18.384 Base-Backbone interact. energy: -0.604 local terms energy: -57.659185 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -236.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.881924 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.633 local terms energy: -83.159001 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -23.104 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -203.922999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922999 (E_RNA) where: Base-Base interactions energy: -129.831 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.820 local terms energy: -73.272025 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -186.818084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.818084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.818084 (E_RNA) where: Base-Base interactions energy: -116.425 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.832 local terms energy: -69.560953 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -123.679843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679843 (E_RNA) where: Base-Base interactions energy: -58.495 where: short stacking energy: -45.258 Base-Backbone interact. energy: 0.351 local terms energy: -65.536293 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -137.676038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.676038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.676038 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.830 local terms energy: -67.024941 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -12.590 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -107.240556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240556 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.078 local terms energy: -65.983536 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -96.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.585323 (E_RNA) where: Base-Base interactions energy: -30.033 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.036 local terms energy: -66.516232 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -10.261 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -93.691324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.691324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.691324 (E_RNA) where: Base-Base interactions energy: -38.728 where: short stacking energy: -36.607 Base-Backbone interact. energy: 0.725 local terms energy: -55.688438 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -85.852019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.852019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.852019 (E_RNA) where: Base-Base interactions energy: -27.172 where: short stacking energy: -23.333 Base-Backbone interact. energy: -1.866 local terms energy: -56.813755 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -88.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.328143 (E_RNA) where: Base-Base interactions energy: -33.312 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.218 local terms energy: -54.797803 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -237.232834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.232834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.232834 (E_RNA) where: Base-Base interactions energy: -150.688 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.174 local terms energy: -86.370434 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -23.311 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -180.036641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.036641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.036641 (E_RNA) where: Base-Base interactions energy: -101.432 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.851 local terms energy: -77.754132 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -185.713438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.713438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.713438 (E_RNA) where: Base-Base interactions energy: -118.223 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.073 local terms energy: -67.417666 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -119.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.114624 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -53.279 Base-Backbone interact. energy: -0.058 local terms energy: -65.777978 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -109.376437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376437 (E_RNA) where: Base-Base interactions energy: -47.252 where: short stacking energy: -47.252 Base-Backbone interact. energy: -0.007 local terms energy: -62.118008 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.758 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -99.122813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.122813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122813 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.985 local terms energy: -59.711320 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -6.282 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -104.616783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.616783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.616783 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -45.026 Base-Backbone interact. energy: 0.658 local terms energy: -60.249124 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -9.695 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -93.586004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.586004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.586004 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -34.489 Base-Backbone interact. energy: -0.105 local terms energy: -58.698670 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -1.779 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -85.098902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.098902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.098902 (E_RNA) where: Base-Base interactions energy: -32.923 where: short stacking energy: -25.235 Base-Backbone interact. energy: 1.221 local terms energy: -53.397466 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: 1.333 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: 120 Temperature: 1.350000 Total energy: -82.328544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.328544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.328544 (E_RNA) where: Base-Base interactions energy: -31.956 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.516 local terms energy: -49.855746 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -230.840054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.840054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.840054 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -75.678 Base-Backbone interact. energy: -1.447 local terms energy: -83.865317 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -195.813461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.813461 (E_RNA) where: Base-Base interactions energy: -122.961 where: short stacking energy: -57.010 Base-Backbone interact. energy: -1.447 local terms energy: -71.405169 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -183.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.610806 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.090 local terms energy: -74.778098 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -120.130680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.130680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.130680 (E_RNA) where: Base-Base interactions energy: -56.221 where: short stacking energy: -42.482 Base-Backbone interact. energy: -0.020 local terms energy: -63.889421 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -104.071433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071433 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -36.679 Base-Backbone interact. energy: -0.317 local terms energy: -66.949900 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -96.976805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976805 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -26.513 Base-Backbone interact. energy: -0.231 local terms energy: -51.630165 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -104.720303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720303 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -33.039 Base-Backbone interact. energy: 0.447 local terms energy: -72.127813 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -90.630295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630295 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.232 local terms energy: -60.307901 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -93.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009911 (E_RNA) where: Base-Base interactions energy: -30.423 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.215 local terms energy: -62.372664 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.866 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -89.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.795104 (E_RNA) where: Base-Base interactions energy: -34.674 where: short stacking energy: -34.774 Base-Backbone interact. energy: 0.503 local terms energy: -55.623876 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -3.088 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -237.932503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932503 (E_RNA) where: Base-Base interactions energy: -151.002 where: short stacking energy: -67.233 Base-Backbone interact. energy: -1.176 local terms energy: -85.755215 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -202.802142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.802142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.802142 (E_RNA) where: Base-Base interactions energy: -116.973 where: short stacking energy: -66.220 Base-Backbone interact. energy: -0.264 local terms energy: -85.565458 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -21.269 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -196.855133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855133 (E_RNA) where: Base-Base interactions energy: -119.936 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.035 local terms energy: -76.884132 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -127.031096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.031096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.031096 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.048 local terms energy: -66.433349 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -118.419313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.419313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.419313 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -43.760 Base-Backbone interact. energy: -1.641 local terms energy: -65.147031 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -102.782099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.782099 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.667 local terms energy: -58.535288 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -97.157420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.157420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.157420 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -36.824 Base-Backbone interact. energy: -0.376 local terms energy: -59.509075 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -5.450 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -101.390482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.390482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.390482 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.164 local terms energy: -63.729450 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -109.566223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.566223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.566223 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.285 local terms energy: -60.912504 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -6.306 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -95.997396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.997396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997396 (E_RNA) where: Base-Base interactions energy: -41.762 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.209 local terms energy: -54.026964 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -241.322128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.322128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.322128 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.132 local terms energy: -85.084769 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -218.390436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.390436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.390436 (E_RNA) where: Base-Base interactions energy: -134.993 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.011 local terms energy: -83.386984 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -200.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.392926 (E_RNA) where: Base-Base interactions energy: -115.312 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.648 local terms energy: -84.432843 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -15.636 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -135.361696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.361696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.361696 (E_RNA) where: Base-Base interactions energy: -70.059 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.636 local terms energy: -64.666746 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -115.943985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.943985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.943985 (E_RNA) where: Base-Base interactions energy: -50.041 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.930 local terms energy: -64.972585 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -98.941998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.941998 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -29.915 Base-Backbone interact. energy: -0.107 local terms energy: -68.328517 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -8.204 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -104.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.076784 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -37.624 Base-Backbone interact. energy: 0.480 local terms energy: -65.115415 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -95.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.375068 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -30.969 Base-Backbone interact. energy: 1.157 local terms energy: -50.174445 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -0.918 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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -79.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.297542 (E_RNA) where: Base-Base interactions energy: -27.569 where: short stacking energy: -25.475 Base-Backbone interact. energy: -0.119 local terms energy: -51.609588 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -3.050 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -88.981168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.981168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.981168 (E_RNA) where: Base-Base interactions energy: -30.807 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.730 local terms energy: -57.444247 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -217.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.192085 (E_RNA) where: Base-Base interactions energy: -130.500 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.014 local terms energy: -86.677476 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -243.263066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.263066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.263066 (E_RNA) where: Base-Base interactions energy: -153.269 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.616 local terms energy: -89.377913 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -209.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212416 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -62.176 Base-Backbone interact. energy: -1.428 local terms energy: -85.684007 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -138.332836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.332836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.332836 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -56.469 Base-Backbone interact. energy: -0.215 local terms energy: -70.180210 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -110.563140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563140 (E_RNA) where: Base-Base interactions energy: -40.965 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.202 local terms energy: -69.396762 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.448 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -136.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.790200 (E_RNA) where: Base-Base interactions energy: -66.011 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.034 local terms energy: -70.745865 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -100.747316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.747316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.747316 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.110 local terms energy: -55.576227 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -6.549 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -95.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.890968 (E_RNA) where: Base-Base interactions energy: -43.531 where: short stacking energy: -43.503 Base-Backbone interact. energy: -1.438 local terms energy: -50.921377 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -5.908 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -84.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.264514 (E_RNA) where: Base-Base interactions energy: -29.060 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.143 local terms energy: -55.061433 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -2.220 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -87.370022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.370022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.370022 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -24.311 Base-Backbone interact. energy: 0.916 local terms energy: -49.279524 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -220.992121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.992121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.992121 (E_RNA) where: Base-Base interactions energy: -125.572 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.099 local terms energy: -95.321041 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -192.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.235136 (E_RNA) where: Base-Base interactions energy: -109.449 where: short stacking energy: -58.881 Base-Backbone interact. energy: -1.741 local terms energy: -81.044781 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -17.280 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -231.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.234605 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.544 local terms energy: -90.228335 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -135.802602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802602 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.065 local terms energy: -63.573528 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -10.117 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -109.758649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.758649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.758649 (E_RNA) where: Base-Base interactions energy: -44.728 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.474 local terms energy: -64.556703 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -99.655520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.655520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.655520 (E_RNA) where: Base-Base interactions energy: -40.254 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.203 local terms energy: -59.198581 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -104.623629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.623629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.623629 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -27.314 Base-Backbone interact. energy: 0.889 local terms energy: -57.878507 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -98.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.935499 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.153 local terms energy: -61.498291 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -99.445998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.445998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.445998 (E_RNA) where: Base-Base interactions energy: -36.504 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.070 local terms energy: -62.872215 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -98.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036602 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -31.878 Base-Backbone interact. energy: 0.930 local terms energy: -52.035060 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -228.301128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.301128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.301128 (E_RNA) where: Base-Base interactions energy: -142.752 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.034 local terms energy: -85.515320 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -213.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700731 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.375 local terms energy: -73.909297 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -19.215 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -240.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.168091 (E_RNA) where: Base-Base interactions energy: -148.248 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.391 local terms energy: -91.529938 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -142.673221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.673221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.673221 (E_RNA) where: Base-Base interactions energy: -74.296 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.339 local terms energy: -68.038560 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -113.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.051680 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.764 local terms energy: -64.560787 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -92.404793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.404793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.404793 (E_RNA) where: Base-Base interactions energy: -37.062 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.568 local terms energy: -54.774974 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -1.437 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -111.100128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100128 (E_RNA) where: Base-Base interactions energy: -51.236 where: short stacking energy: -41.662 Base-Backbone interact. energy: 0.307 local terms energy: -60.171155 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -106.440889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.440889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.440889 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -33.517 Base-Backbone interact. energy: -0.867 local terms energy: -61.378539 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -108.716603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.716603 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -31.529 Base-Backbone interact. energy: 1.381 local terms energy: -54.332006 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -2.329 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -79.570256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.570256 (E_RNA) where: Base-Base interactions energy: -23.173 where: short stacking energy: -23.173 Base-Backbone interact. energy: -1.386 local terms energy: -55.011249 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -229.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667480 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -75.551 Base-Backbone interact. energy: -1.035 local terms energy: -87.932208 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -249.196844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.196844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.196844 (E_RNA) where: Base-Base interactions energy: -157.672 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.090 local terms energy: -91.435543 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -26.143 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -218.366573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.366573 (E_RNA) where: Base-Base interactions energy: -141.204 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.831 local terms energy: -76.331669 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -118.638095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.638095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.638095 (E_RNA) where: Base-Base interactions energy: -50.160 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.346 local terms energy: -68.131186 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -117.442190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442190 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.022 local terms energy: -71.174324 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -121.048720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048720 (E_RNA) where: Base-Base interactions energy: -51.438 where: short stacking energy: -44.924 Base-Backbone interact. energy: -0.085 local terms energy: -69.525919 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -94.875565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.875565 (E_RNA) where: Base-Base interactions energy: -38.606 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.983 local terms energy: -55.286788 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -91.053712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.053712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053712 (E_RNA) where: Base-Base interactions energy: -26.668 where: short stacking energy: -25.952 Base-Backbone interact. energy: -1.425 local terms energy: -62.960741 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -6.180 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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -83.329632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.329632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.329632 (E_RNA) where: Base-Base interactions energy: -35.331 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.291 local terms energy: -47.707608 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -83.349712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.349712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.349712 (E_RNA) where: Base-Base interactions energy: -24.283 where: short stacking energy: -21.878 Base-Backbone interact. energy: -0.013 local terms energy: -59.053443 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.681 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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -241.622699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.622699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.622699 (E_RNA) where: Base-Base interactions energy: -152.873 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.038 local terms energy: -88.711707 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -224.339688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.339688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.339688 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -60.976 Base-Backbone interact. energy: 0.059 local terms energy: -88.290561 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -216.120488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.120488 (E_RNA) where: Base-Base interactions energy: -134.399 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.028 local terms energy: -81.693377 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -18.513 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -149.485511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.485511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.485511 (E_RNA) where: Base-Base interactions energy: -79.562 where: short stacking energy: -44.850 Base-Backbone interact. energy: -0.243 local terms energy: -69.681119 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -112.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.895177 (E_RNA) where: Base-Base interactions energy: -45.162 where: short stacking energy: -37.416 Base-Backbone interact. energy: 0.951 local terms energy: -68.683843 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -9.648 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -103.697870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.697870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.697870 (E_RNA) where: Base-Base interactions energy: -38.813 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.275 local terms energy: -64.609575 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -98.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696128 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -32.438 Base-Backbone interact. energy: -0.239 local terms energy: -61.875087 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.224 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -90.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.823029 (E_RNA) where: Base-Base interactions energy: -37.207 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.225 local terms energy: -53.390432 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -88.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177709 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -30.706 Base-Backbone interact. energy: -0.107 local terms energy: -51.186085 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -7.441 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -79.425467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.425467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.425467 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -19.773 Base-Backbone interact. energy: -0.414 local terms energy: -45.484989 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -236.318358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.318358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.318358 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.313 local terms energy: -88.390531 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -23.892 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -218.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818663 (E_RNA) where: Base-Base interactions energy: -130.048 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.004 local terms energy: -88.767547 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -211.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.802409 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -64.285 Base-Backbone interact. energy: 0.338 local terms energy: -76.221179 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -120.198574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.198574 (E_RNA) where: Base-Base interactions energy: -60.282 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.104 local terms energy: -59.812533 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -120.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882346 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.446 local terms energy: -73.053526 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -12.011 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -101.339535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.339535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.339535 (E_RNA) where: Base-Base interactions energy: -37.826 where: short stacking energy: -37.684 Base-Backbone interact. energy: -0.305 local terms energy: -63.208571 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -98.111646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.111646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.111646 (E_RNA) where: Base-Base interactions energy: -36.630 where: short stacking energy: -36.532 Base-Backbone interact. energy: -0.087 local terms energy: -61.394670 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -100.738834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.738834 (E_RNA) where: Base-Base interactions energy: -41.769 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.206 local terms energy: -58.763457 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -85.556541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.556541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.556541 (E_RNA) where: Base-Base interactions energy: -24.726 where: short stacking energy: -24.534 Base-Backbone interact. energy: -0.285 local terms energy: -60.545600 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -82.933881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.933881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.933881 (E_RNA) where: Base-Base interactions energy: -20.834 where: short stacking energy: -18.444 Base-Backbone interact. energy: -0.742 local terms energy: -61.357982 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -212.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.791804 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.346 local terms energy: -87.676754 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -234.321892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.321892 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -73.137 Base-Backbone interact. energy: 0.776 local terms energy: -84.944404 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -209.339225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.339225 (E_RNA) where: Base-Base interactions energy: -132.488 where: short stacking energy: -65.773 Base-Backbone interact. energy: -0.658 local terms energy: -76.193327 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -18.644 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -119.975527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.975527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.975527 (E_RNA) where: Base-Base interactions energy: -55.420 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.191 local terms energy: -64.363852 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -121.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.186435 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.859 local terms energy: -68.967534 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -11.001 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -100.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.849382 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -34.563 Base-Backbone interact. energy: -2.397 local terms energy: -65.089826 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -104.328899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328899 (E_RNA) where: Base-Base interactions energy: -46.915 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.141 local terms energy: -57.272498 where: bonds (distance) C4'-P energy: -5.181 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -110.601875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.601875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.601875 (E_RNA) where: Base-Base interactions energy: -44.720 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.095 local terms energy: -65.787012 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -10.965 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -85.039118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.039118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.039118 (E_RNA) where: Base-Base interactions energy: -24.497 where: short stacking energy: -22.238 Base-Backbone interact. energy: 0.088 local terms energy: -60.629801 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -86.011040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.011040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.011040 (E_RNA) where: Base-Base interactions energy: -25.540 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.457 local terms energy: -60.013473 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -1.936 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -226.053248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.053248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.053248 (E_RNA) where: Base-Base interactions energy: -133.841 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.000 local terms energy: -92.211948 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -246.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.706808 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.001 local terms energy: -94.203888 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -209.827362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.827362 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.404 local terms energy: -80.338682 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -133.796132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.796132 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.178 local terms energy: -66.290665 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -7.733 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -116.717018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.717018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.717018 (E_RNA) where: Base-Base interactions energy: -52.852 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.015 local terms energy: -63.850113 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -103.245265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245265 (E_RNA) where: Base-Base interactions energy: -35.158 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.236 local terms energy: -67.850899 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -110.652676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652676 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.221 local terms energy: -67.583726 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -11.733 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -100.672575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.672575 (E_RNA) where: Base-Base interactions energy: -34.511 where: short stacking energy: -34.511 Base-Backbone interact. energy: 0.537 local terms energy: -66.698086 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -5.881 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -89.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.279035 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.225 local terms energy: -52.067719 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -92.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.404028 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.170 local terms energy: -60.197164 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -6.192 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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -250.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.399799 (E_RNA) where: Base-Base interactions energy: -156.462 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.000 local terms energy: -93.937474 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -25.819 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -219.488475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.488475 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -73.169 Base-Backbone interact. energy: -1.021 local terms energy: -85.695814 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.243 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: 132 Temperature: 1.000000 Total energy: -211.131976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131976 (E_RNA) where: Base-Base interactions energy: -136.259 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.146 local terms energy: -74.726175 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.085 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -170.633720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.633720 (E_RNA) where: Base-Base interactions energy: -98.510 where: short stacking energy: -46.268 Base-Backbone interact. energy: 0.129 local terms energy: -72.253421 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -10.944 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -110.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.238386 (E_RNA) where: Base-Base interactions energy: -50.916 where: short stacking energy: -49.947 Base-Backbone interact. energy: -0.228 local terms energy: -59.094394 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -114.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.487037 (E_RNA) where: Base-Base interactions energy: -48.030 where: short stacking energy: -29.513 Base-Backbone interact. energy: -0.650 local terms energy: -65.806753 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -104.137680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137680 (E_RNA) where: Base-Base interactions energy: -41.204 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.188 local terms energy: -62.746222 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -99.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.134020 (E_RNA) where: Base-Base interactions energy: -36.474 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.158 local terms energy: -62.502835 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -99.034167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.034167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.034167 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.398 local terms energy: -62.454081 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -86.430225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.430225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.430225 (E_RNA) where: Base-Base interactions energy: -32.133 where: short stacking energy: -23.090 Base-Backbone interact. energy: 0.385 local terms energy: -54.681940 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.924 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -244.455943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.455943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.455943 (E_RNA) where: Base-Base interactions energy: -156.448 where: short stacking energy: -74.894 Base-Backbone interact. energy: -1.400 local terms energy: -86.607741 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -213.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.354366 (E_RNA) where: Base-Base interactions energy: -132.228 where: short stacking energy: -62.846 Base-Backbone interact. energy: -1.229 local terms energy: -79.897353 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -9.855 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -222.631991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.631991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.631991 (E_RNA) where: Base-Base interactions energy: -128.221 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.024 local terms energy: -94.386615 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -129.375008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.375008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.375008 (E_RNA) where: Base-Base interactions energy: -58.190 where: short stacking energy: -55.013 Base-Backbone interact. energy: 0.358 local terms energy: -71.543072 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -121.893023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.893023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.893023 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.105 local terms energy: -73.537316 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -10.271 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -98.289178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.289178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.289178 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.175 local terms energy: -62.253904 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -89.779024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.779024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.779024 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.220 local terms energy: -54.483348 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -94.981647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.981647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.981647 (E_RNA) where: Base-Base interactions energy: -39.331 where: short stacking energy: -33.803 Base-Backbone interact. energy: -0.101 local terms energy: -55.549080 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -85.228252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.228252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.228252 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -37.134 Base-Backbone interact. energy: 0.999 local terms energy: -48.280198 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -85.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753094 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.051 local terms energy: -51.165475 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: 0.835 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -253.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.576790 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.000 local terms energy: -96.831158 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -26.934 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -209.447768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.447768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.447768 (E_RNA) where: Base-Base interactions energy: -121.100 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.071 local terms energy: -88.276538 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -206.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.763282 (E_RNA) where: Base-Base interactions energy: -123.217 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.901 local terms energy: -82.645190 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -121.500446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500446 (E_RNA) where: Base-Base interactions energy: -52.587 where: short stacking energy: -48.023 Base-Backbone interact. energy: -0.111 local terms energy: -68.802552 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -103.416883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.416883 (E_RNA) where: Base-Base interactions energy: -39.435 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.805 local terms energy: -63.176321 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -6.673 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -115.433736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.433736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.433736 (E_RNA) where: Base-Base interactions energy: -54.591 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.105 local terms energy: -60.737167 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -91.230911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.230911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.230911 (E_RNA) where: Base-Base interactions energy: -39.484 where: short stacking energy: -35.256 Base-Backbone interact. energy: 0.449 local terms energy: -52.195325 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -3.709 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -8.240 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -87.688957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.688957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.688957 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.027 local terms energy: -53.631115 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -92.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.747952 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.059 local terms energy: -59.982608 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -81.522381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.522381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.522381 (E_RNA) where: Base-Base interactions energy: -32.972 where: short stacking energy: -25.538 Base-Backbone interact. energy: -0.606 local terms energy: -47.944337 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -235.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.667145 (E_RNA) where: Base-Base interactions energy: -150.872 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.005 local terms energy: -84.790068 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -213.950674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.950674 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.020 local terms energy: -84.460119 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -216.352043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.352043 (E_RNA) where: Base-Base interactions energy: -135.634 where: short stacking energy: -71.432 Base-Backbone interact. energy: -2.179 local terms energy: -78.539283 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -115.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386101 (E_RNA) where: Base-Base interactions energy: -43.579 where: short stacking energy: -41.291 Base-Backbone interact. energy: -0.028 local terms energy: -71.778455 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -115.316828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.316828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.316828 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.057 local terms energy: -63.337744 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -13.719 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -96.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.978322 (E_RNA) where: Base-Base interactions energy: -36.024 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.092 local terms energy: -60.862148 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -104.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.706872 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.438 local terms energy: -63.155738 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -8.987 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -100.233551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.233551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.233551 (E_RNA) where: Base-Base interactions energy: -44.206 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.129 local terms energy: -55.898265 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -101.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.909205 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -34.032 Base-Backbone interact. energy: -0.058 local terms energy: -66.222370 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -10.844 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: 135 Temperature: 1.350000 Total energy: -88.185235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.185235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.185235 (E_RNA) where: Base-Base interactions energy: -35.859 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.180 local terms energy: -52.145521 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -2.419 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -248.427335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.427335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.427335 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -72.853 Base-Backbone interact. energy: 0.857 local terms energy: -92.408227 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -24.934 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -221.419844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.419844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419844 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.861 local terms energy: -88.909508 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -199.860417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.860417 (E_RNA) where: Base-Base interactions energy: -117.787 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.032 local terms energy: -82.041149 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -135.278855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.278855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.278855 (E_RNA) where: Base-Base interactions energy: -64.724 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.176 local terms energy: -70.378793 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.020 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -113.028149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.028149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.028149 (E_RNA) where: Base-Base interactions energy: -47.277 where: short stacking energy: -47.277 Base-Backbone interact. energy: -0.001 local terms energy: -65.750353 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -115.710690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.710690 (E_RNA) where: Base-Base interactions energy: -41.811 where: short stacking energy: -40.917 Base-Backbone interact. energy: 0.088 local terms energy: -73.987604 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -10.410 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: 136 Temperature: 1.200000 Total energy: -87.330246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.330246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.330246 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -24.457 Base-Backbone interact. energy: -1.109 local terms energy: -53.282576 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -96.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.260714 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -32.951 Base-Backbone interact. energy: 0.048 local terms energy: -60.977942 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -86.065538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.065538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.065538 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.202 local terms energy: -56.863612 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.516963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.516963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.516963 (E_RNA) where: Base-Base interactions energy: -28.523 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.294 local terms energy: -50.699567 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -231.470055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.470055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.470055 (E_RNA) where: Base-Base interactions energy: -140.139 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.503 local terms energy: -90.828026 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -216.640630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.640630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.640630 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -66.081 Base-Backbone interact. energy: -1.497 local terms energy: -80.915603 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -156.269655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.269655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.269655 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -54.572 Base-Backbone interact. energy: -0.041 local terms energy: -72.556651 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -125.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.507933 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -53.761 Base-Backbone interact. energy: -0.096 local terms energy: -71.651014 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -11.526 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -130.715387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.715387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.715387 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -47.928 Base-Backbone interact. energy: -0.107 local terms energy: -62.644935 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -2.059 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -119.538462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538462 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.096 local terms energy: -70.057277 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -2.968 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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -112.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.273310 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -43.610 Base-Backbone interact. energy: 0.625 local terms energy: -57.190892 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -9.507 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -99.899486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.899486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899486 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -28.716 Base-Backbone interact. energy: 0.106 local terms energy: -57.371172 where: bonds (distance) C4'-P energy: -6.212 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -94.531662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.531662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.531662 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -32.498 Base-Backbone interact. energy: -0.133 local terms energy: -61.462487 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -10.784 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -102.588550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.588550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.588550 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.128 local terms energy: -60.576676 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -9.039 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -231.798852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.798852 (E_RNA) where: Base-Base interactions energy: -144.232 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.017 local terms energy: -87.550031 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -204.448029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.448029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.448029 (E_RNA) where: Base-Base interactions energy: -123.178 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.566 local terms energy: -80.704011 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -174.394454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.394454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.394454 (E_RNA) where: Base-Base interactions energy: -96.186 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.736 local terms energy: -77.472719 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -16.573 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -130.361533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.361533 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -54.077 Base-Backbone interact. energy: -0.024 local terms energy: -76.147751 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -12.632 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -108.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.471428 (E_RNA) where: Base-Base interactions energy: -47.810 where: short stacking energy: -41.184 Base-Backbone interact. energy: 0.581 local terms energy: -61.242727 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -111.009041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.009041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.009041 (E_RNA) where: Base-Base interactions energy: -41.454 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.715 local terms energy: -68.840198 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -111.687946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.687946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.687946 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -53.579 Base-Backbone interact. energy: 0.518 local terms energy: -60.126475 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -4.434 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -96.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.297509 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.027 local terms energy: -57.303600 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -88.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679057 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -22.784 Base-Backbone interact. energy: -0.122 local terms energy: -50.407989 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -77.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.564711 (E_RNA) where: Base-Base interactions energy: -24.023 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.388 local terms energy: -53.154085 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -246.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.721376 (E_RNA) where: Base-Base interactions energy: -153.761 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.621 local terms energy: -92.339071 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -27.846 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: 139 Temperature: 0.950000 Total energy: -206.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.568290 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.001 local terms energy: -81.008872 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -179.810973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810973 (E_RNA) where: Base-Base interactions energy: -112.795 where: short stacking energy: -56.492 Base-Backbone interact. energy: 1.569 local terms energy: -68.584787 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -140.850727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.850727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.850727 (E_RNA) where: Base-Base interactions energy: -67.214 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.091 local terms energy: -73.546535 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -14.148 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -115.521703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521703 (E_RNA) where: Base-Base interactions energy: -43.087 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.028 local terms energy: -72.406706 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -109.344641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344641 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -48.885 Base-Backbone interact. energy: -0.029 local terms energy: -56.166312 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -89.822422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.822422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.822422 (E_RNA) where: Base-Base interactions energy: -28.729 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.135 local terms energy: -60.958951 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -5.432 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -106.732288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732288 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.167 local terms energy: -61.026561 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -87.633984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.633984 (E_RNA) where: Base-Base interactions energy: -38.819 where: short stacking energy: -27.396 Base-Backbone interact. energy: 1.453 local terms energy: -50.268060 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -88.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.397446 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.294 local terms energy: -52.990783 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -244.055541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.055541 (E_RNA) where: Base-Base interactions energy: -151.705 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.791 local terms energy: -91.558994 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -199.299810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299810 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -65.774 Base-Backbone interact. energy: -2.012 local terms energy: -84.249125 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -185.687425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.687425 (E_RNA) where: Base-Base interactions energy: -113.653 where: short stacking energy: -61.842 Base-Backbone interact. energy: -0.017 local terms energy: -72.017995 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -17.604 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -141.466786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.466786 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -63.459 Base-Backbone interact. energy: -0.066 local terms energy: -74.964152 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -12.004 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -109.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.015070 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.235 local terms energy: -60.866120 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -115.123690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.123690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.123690 (E_RNA) where: Base-Base interactions energy: -55.201 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.586 local terms energy: -59.336683 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -4.958 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -92.703174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.703174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.703174 (E_RNA) where: Base-Base interactions energy: -40.289 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.119 local terms energy: -52.294992 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -94.814269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.814269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814269 (E_RNA) where: Base-Base interactions energy: -31.030 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.041 local terms energy: -63.743695 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -90.271738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.271738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.271738 (E_RNA) where: Base-Base interactions energy: -22.364 where: short stacking energy: -20.835 Base-Backbone interact. energy: -0.394 local terms energy: -67.513745 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -87.877191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.877191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.877191 (E_RNA) where: Base-Base interactions energy: -25.303 where: short stacking energy: -24.153 Base-Backbone interact. energy: 0.799 local terms energy: -63.373021 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -244.534480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.534480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534480 (E_RNA) where: Base-Base interactions energy: -152.015 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.470 local terms energy: -92.049331 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -207.727473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727473 (E_RNA) where: Base-Base interactions energy: -122.541 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.079 local terms energy: -85.107007 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.862 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -197.589025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.589025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.589025 (E_RNA) where: Base-Base interactions energy: -112.956 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.053 local terms energy: -84.579462 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -19.279 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -122.119634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.119634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.119634 (E_RNA) where: Base-Base interactions energy: -54.812 where: short stacking energy: -38.726 Base-Backbone interact. energy: -1.664 local terms energy: -65.644067 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -106.745386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.745386 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.073 local terms energy: -59.265826 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -96.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359928 (E_RNA) where: Base-Base interactions energy: -34.591 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.078 local terms energy: -61.691136 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -3.790 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -104.213079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.213079 (E_RNA) where: Base-Base interactions energy: -42.266 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.786 local terms energy: -61.160462 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -7.928 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -98.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.146635 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -33.333 Base-Backbone interact. energy: -0.041 local terms energy: -57.883565 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -0.602 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -96.813100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.813100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813100 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.183 local terms energy: -49.917055 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -81.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.800198 (E_RNA) where: Base-Base interactions energy: -25.346 where: short stacking energy: -20.027 Base-Backbone interact. energy: -1.283 local terms energy: -55.171221 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -4.407 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -251.713133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.713133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713133 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.046 local terms energy: -85.337594 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -25.667 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -199.565282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.565282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.565282 (E_RNA) where: Base-Base interactions energy: -121.187 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.011 local terms energy: -78.366881 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -189.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.107601 (E_RNA) where: Base-Base interactions energy: -110.182 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.058 local terms energy: -78.867990 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -17.989 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -126.016260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.016260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.016260 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -46.254 Base-Backbone interact. energy: -0.068 local terms energy: -74.903282 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -11.624 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -102.544810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.544810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.544810 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.153 local terms energy: -59.707419 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -93.727158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.727158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.727158 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -36.197 Base-Backbone interact. energy: 0.135 local terms energy: -52.609915 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -104.512265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.512265 (E_RNA) where: Base-Base interactions energy: -37.509 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.092 local terms energy: -66.911398 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -103.377693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.377693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.377693 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.340 local terms energy: -57.085624 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -93.797359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.797359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.797359 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.169 local terms energy: -57.822736 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -4.190 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -86.267871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267871 (E_RNA) where: Base-Base interactions energy: -34.085 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.031 local terms energy: -52.151553 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -250.186506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186506 (E_RNA) where: Base-Base interactions energy: -161.279 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.050 local terms energy: -88.856960 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -214.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.922747 (E_RNA) where: Base-Base interactions energy: -125.421 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.538 local terms energy: -88.964269 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -23.151 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: 143 Temperature: 1.000000 Total energy: -205.185184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.185184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185184 (E_RNA) where: Base-Base interactions energy: -119.968 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.049 local terms energy: -85.168260 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -119.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.464920 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -51.703 Base-Backbone interact. energy: -0.161 local terms energy: -63.265295 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -6.353 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -111.035550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.035550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.035550 (E_RNA) where: Base-Base interactions energy: -40.312 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.127 local terms energy: -70.596867 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -110.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.855864 (E_RNA) where: Base-Base interactions energy: -57.364 where: short stacking energy: -41.001 Base-Backbone interact. energy: -1.064 local terms energy: -52.427573 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -94.422389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.422389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.422389 (E_RNA) where: Base-Base interactions energy: -37.839 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.212 local terms energy: -56.370721 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -85.672004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672004 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.191 local terms energy: -49.597671 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: 0.055 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -86.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.064675 (E_RNA) where: Base-Base interactions energy: -29.185 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.064 local terms energy: -56.815428 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -93.757262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.757262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.757262 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -33.969 Base-Backbone interact. energy: 0.649 local terms energy: -57.671345 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -10.215 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -250.164468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.164468 (E_RNA) where: Base-Base interactions energy: -159.814 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.009 local terms energy: -90.340921 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -25.768 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -203.608201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.608201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.608201 (E_RNA) where: Base-Base interactions energy: -121.488 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.134 local terms energy: -81.986531 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -216.893228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.893228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.893228 (E_RNA) where: Base-Base interactions energy: -128.312 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.649 local terms energy: -87.932722 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -122.560532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.560532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.560532 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.083 local terms energy: -75.854890 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -112.366305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.366305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.366305 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -43.578 Base-Backbone interact. energy: 0.525 local terms energy: -69.313294 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -14.761 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -103.956199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.956199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.956199 (E_RNA) where: Base-Base interactions energy: -44.400 where: short stacking energy: -41.453 Base-Backbone interact. energy: 1.525 local terms energy: -61.081181 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -94.330698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.330698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.330698 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.353 local terms energy: -48.190601 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -92.907898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.907898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.907898 (E_RNA) where: Base-Base interactions energy: -36.772 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.214 local terms energy: -55.922654 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -5.131 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -94.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.713551 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.083 local terms energy: -61.539394 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -88.043029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.043029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.043029 (E_RNA) where: Base-Base interactions energy: -32.567 where: short stacking energy: -32.567 Base-Backbone interact. energy: 0.042 local terms energy: -55.517438 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -250.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186996 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.098 local terms energy: -93.996300 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -212.500547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.500547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.500547 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.004 local terms energy: -94.096583 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -21.259 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -206.992719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.992719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.992719 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.052 local terms energy: -86.088461 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -21.474 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -116.301601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301601 (E_RNA) where: Base-Base interactions energy: -51.895 where: short stacking energy: -42.523 Base-Backbone interact. energy: -0.991 local terms energy: -63.415341 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -115.345645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.345645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.345645 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -37.511 Base-Backbone interact. energy: 0.041 local terms energy: -48.237420 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -116.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.269723 (E_RNA) where: Base-Base interactions energy: -41.729 where: short stacking energy: -37.874 Base-Backbone interact. energy: -0.173 local terms energy: -74.368210 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -99.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.662968 (E_RNA) where: Base-Base interactions energy: -35.263 where: short stacking energy: -31.640 Base-Backbone interact. energy: -0.434 local terms energy: -63.966017 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.026 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -91.412519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.412519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.412519 (E_RNA) where: Base-Base interactions energy: -36.187 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.531 local terms energy: -54.694453 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -7.771 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.430325 (E_RNA) where: Base-Base interactions energy: -28.938 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.134 local terms energy: -60.358338 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -2.836 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -86.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.418684 (E_RNA) where: Base-Base interactions energy: -26.593 where: short stacking energy: -24.261 Base-Backbone interact. energy: -0.022 local terms energy: -59.803474 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -255.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.034351 (E_RNA) where: Base-Base interactions energy: -164.656 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.105 local terms energy: -90.272486 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -220.512033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.512033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.512033 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -73.312 Base-Backbone interact. energy: -0.035 local terms energy: -85.848141 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -186.346618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.346618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.346618 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -66.108 Base-Backbone interact. energy: -1.252 local terms energy: -70.902871 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -20.159 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -130.894048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.894048 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.027 local terms energy: -73.233471 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -11.954 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -124.244700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.244700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.244700 (E_RNA) where: Base-Base interactions energy: -55.095 where: short stacking energy: -33.101 Base-Backbone interact. energy: 2.400 local terms energy: -71.550283 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -104.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.961938 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -38.633 Base-Backbone interact. energy: -0.662 local terms energy: -62.313768 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -10.139 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -101.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.156319 (E_RNA) where: Base-Base interactions energy: -41.867 where: short stacking energy: -41.867 Base-Backbone interact. energy: -0.299 local terms energy: -58.990875 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -90.443732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.443732 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.123 local terms energy: -57.480923 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.969 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -85.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.265859 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -26.820 Base-Backbone interact. energy: -0.369 local terms energy: -52.299625 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -82.171218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.171218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.171218 (E_RNA) where: Base-Base interactions energy: -28.044 where: short stacking energy: -25.469 Base-Backbone interact. energy: 1.218 local terms energy: -55.345727 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -10.604 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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -253.701828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.701828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.701828 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.103 local terms energy: -91.729256 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -220.294058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294058 (E_RNA) where: Base-Base interactions energy: -134.534 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.708 local terms energy: -85.052202 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.153 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -188.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635620 (E_RNA) where: Base-Base interactions energy: -108.455 where: short stacking energy: -56.127 Base-Backbone interact. energy: -0.958 local terms energy: -79.222987 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -127.200524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.200524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.200524 (E_RNA) where: Base-Base interactions energy: -53.212 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.002 local terms energy: -73.986660 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.213 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -116.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726702 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.048 local terms energy: -71.250269 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -11.056 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -113.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.044795 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.421 local terms energy: -56.798948 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -97.462722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462722 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -33.177 Base-Backbone interact. energy: -0.165 local terms energy: -54.465241 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -86.981857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981857 (E_RNA) where: Base-Base interactions energy: -43.498 where: short stacking energy: -34.121 Base-Backbone interact. energy: 0.662 local terms energy: -44.145769 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -90.890820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.890820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.890820 (E_RNA) where: Base-Base interactions energy: -34.892 where: short stacking energy: -34.892 Base-Backbone interact. energy: -0.089 local terms energy: -55.910514 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: 0.219 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -87.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.891645 (E_RNA) where: Base-Base interactions energy: -20.905 where: short stacking energy: -20.186 Base-Backbone interact. energy: -0.751 local terms energy: -66.235301 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -241.280312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.280312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.280312 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.928 local terms energy: -89.711522 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -211.419154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.419154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419154 (E_RNA) where: Base-Base interactions energy: -134.778 where: short stacking energy: -62.750 Base-Backbone interact. energy: -1.107 local terms energy: -75.534555 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -183.468257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.468257 (E_RNA) where: Base-Base interactions energy: -105.773 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.080 local terms energy: -77.615384 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -117.012425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.012425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.012425 (E_RNA) where: Base-Base interactions energy: -44.438 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.208 local terms energy: -72.366804 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -112.919945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.919945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.919945 (E_RNA) where: Base-Base interactions energy: -60.498 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.231 local terms energy: -52.191480 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -6.824 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -103.775581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.775581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.775581 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.878 local terms energy: -59.854078 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -109.005189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.005189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.005189 (E_RNA) where: Base-Base interactions energy: -41.060 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.148 local terms energy: -67.797528 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -92.350924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.350924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.350924 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -37.275 Base-Backbone interact. energy: 0.302 local terms energy: -55.394239 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -96.099963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.099963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.099963 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -28.811 Base-Backbone interact. energy: 2.414 local terms energy: -56.994706 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -80.413602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.413602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.413602 (E_RNA) where: Base-Base interactions energy: -30.307 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.412 local terms energy: -49.694740 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 3.743 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -225.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.954056 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.000 local terms energy: -90.435879 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -198.855245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855245 (E_RNA) where: Base-Base interactions energy: -115.116 where: short stacking energy: -63.475 Base-Backbone interact. energy: -1.577 local terms energy: -82.162400 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -192.439237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.439237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.439237 (E_RNA) where: Base-Base interactions energy: -117.555 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.098 local terms energy: -74.786547 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.059 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -128.854077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.854077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.854077 (E_RNA) where: Base-Base interactions energy: -61.274 where: short stacking energy: -58.252 Base-Backbone interact. energy: -0.158 local terms energy: -67.421723 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -14.928 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -121.385910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.385910 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.100 local terms energy: -69.523174 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -113.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.367685 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -42.139 Base-Backbone interact. energy: 0.131 local terms energy: -70.324249 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -102.545374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.545374 (E_RNA) where: Base-Base interactions energy: -41.177 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.181 local terms energy: -61.187854 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -98.537082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.537082 (E_RNA) where: Base-Base interactions energy: -36.781 where: short stacking energy: -36.106 Base-Backbone interact. energy: 2.697 local terms energy: -64.453303 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -7.650 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -100.889884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889884 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.446 local terms energy: -58.044533 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -76.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.695241 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -22.409 Base-Backbone interact. energy: 0.168 local terms energy: -52.336575 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -206.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616031 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.005 local terms energy: -82.286775 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -215.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.924191 (E_RNA) where: Base-Base interactions energy: -140.418 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.233 local terms energy: -75.273559 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -190.356345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.356345 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.578 local terms energy: -69.976310 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -17.672 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -113.139493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139493 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.333 local terms energy: -72.388244 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -107.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.493775 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.019 local terms energy: -65.652623 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -104.394289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.394289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.394289 (E_RNA) where: Base-Base interactions energy: -41.451 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.048 local terms energy: -62.895479 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -99.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.840668 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -23.683 Base-Backbone interact. energy: -0.138 local terms energy: -60.156195 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: 4.550 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -107.265833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.265833 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.129 local terms energy: -65.510592 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -91.147458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.147458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.147458 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -30.122 Base-Backbone interact. energy: 1.982 local terms energy: -62.744751 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -76.983533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.983533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.983533 (E_RNA) where: Base-Base interactions energy: -22.350 where: short stacking energy: -21.711 Base-Backbone interact. energy: 0.086 local terms energy: -54.720213 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -208.405761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.405761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.405761 (E_RNA) where: Base-Base interactions energy: -122.475 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.011 local terms energy: -85.920280 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -19.040 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: 151 Temperature: 0.950000 Total energy: -204.045947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.045947 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.028 local terms energy: -74.102412 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -222.462503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.462503 (E_RNA) where: Base-Base interactions energy: -137.042 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.123 local terms energy: -85.297419 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.541 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -150.833965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833965 (E_RNA) where: Base-Base interactions energy: -74.114 where: short stacking energy: -56.145 Base-Backbone interact. energy: 3.005 local terms energy: -79.725313 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -104.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.452031 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -21.989 Base-Backbone interact. energy: -0.967 local terms energy: -59.531270 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -105.038412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038412 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.114 local terms energy: -64.988895 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -111.997140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997140 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -30.250 Base-Backbone interact. energy: 2.490 local terms energy: -67.208629 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -6.982 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -89.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.027512 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -32.201 Base-Backbone interact. energy: 0.187 local terms energy: -57.013057 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -5.729 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -87.322653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.322653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.322653 (E_RNA) where: Base-Base interactions energy: -36.114 where: short stacking energy: -36.114 Base-Backbone interact. energy: 1.221 local terms energy: -52.430084 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -79.896079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.896079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.896079 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -36.317 Base-Backbone interact. energy: 0.019 local terms energy: -43.597404 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -5.630 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -213.536705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.536705 (E_RNA) where: Base-Base interactions energy: -125.727 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.044 local terms energy: -87.765509 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -190.570284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.570284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570284 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.853 local terms energy: -72.410350 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -223.716286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.716286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716286 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -68.707 Base-Backbone interact. energy: -0.112 local terms energy: -80.358239 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -157.761846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.761846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.761846 (E_RNA) where: Base-Base interactions energy: -87.525 where: short stacking energy: -60.836 Base-Backbone interact. energy: -1.253 local terms energy: -68.983515 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -13.905 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -112.091725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091725 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.416 local terms energy: -56.312712 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -105.429133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.429133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.429133 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.295 local terms energy: -62.378067 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -103.135045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.135045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.135045 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.152 local terms energy: -69.236141 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -118.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.903637 (E_RNA) where: Base-Base interactions energy: -56.247 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.564 local terms energy: -62.092725 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -14.403 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -93.957217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.957217 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -30.863 Base-Backbone interact. energy: 0.373 local terms energy: -52.931919 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -85.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.814216 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -32.197 Base-Backbone interact. energy: -0.118 local terms energy: -52.525444 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -218.511777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511777 (E_RNA) where: Base-Base interactions energy: -134.213 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.006 local terms energy: -84.291861 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -236.523752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.523752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.523752 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.089 local terms energy: -83.654376 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -182.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.177750 (E_RNA) where: Base-Base interactions energy: -102.507 where: short stacking energy: -53.049 Base-Backbone interact. energy: 0.861 local terms energy: -80.530873 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -155.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.565543 (E_RNA) where: Base-Base interactions energy: -83.475 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.927 local terms energy: -71.163001 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -124.270947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.270947 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -53.605 Base-Backbone interact. energy: 2.001 local terms energy: -62.019802 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -106.820772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820772 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.382 local terms energy: -63.491646 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -114.105969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105969 (E_RNA) where: Base-Base interactions energy: -41.362 where: short stacking energy: -38.533 Base-Backbone interact. energy: -0.654 local terms energy: -72.090263 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -95.603430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603430 (E_RNA) where: Base-Base interactions energy: -32.329 where: short stacking energy: -32.329 Base-Backbone interact. energy: -0.111 local terms energy: -63.163333 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -8.585 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -91.098207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.098207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.098207 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.561 local terms energy: -50.356061 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -82.616594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.616594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.616594 (E_RNA) where: Base-Base interactions energy: -24.137 where: short stacking energy: -24.137 Base-Backbone interact. energy: -0.136 local terms energy: -58.343812 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.040 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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -245.161412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.161412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.161412 (E_RNA) where: Base-Base interactions energy: -162.203 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.220 local terms energy: -82.738220 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -208.815919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.815919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.815919 (E_RNA) where: Base-Base interactions energy: -130.815 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.940 local terms energy: -77.061339 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -179.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.128719 (E_RNA) where: Base-Base interactions energy: -107.966 where: short stacking energy: -48.333 Base-Backbone interact. energy: -0.208 local terms energy: -70.954598 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -16.766 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -118.798428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.798428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.798428 (E_RNA) where: Base-Base interactions energy: -57.902 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.058 local terms energy: -60.838601 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -124.145415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.145415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.145415 (E_RNA) where: Base-Base interactions energy: -56.194 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.187 local terms energy: -67.764485 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -109.134190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.134190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.134190 (E_RNA) where: Base-Base interactions energy: -37.825 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.161 local terms energy: -71.148237 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -93.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.140323 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -30.188 Base-Backbone interact. energy: -0.109 local terms energy: -58.568800 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -88.603523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603523 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.068 local terms energy: -60.896907 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -5.869 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -98.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.592006 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.362 local terms energy: -57.360762 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -2.774 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -94.393390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.393390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.393390 (E_RNA) where: Base-Base interactions energy: -39.201 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.464 local terms energy: -54.728675 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -251.793841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.793841 (E_RNA) where: Base-Base interactions energy: -164.918 where: short stacking energy: -72.047 Base-Backbone interact. energy: -0.260 local terms energy: -86.615532 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -202.585203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.585203 (E_RNA) where: Base-Base interactions energy: -116.304 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.019 local terms energy: -86.262178 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -179.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.819211 (E_RNA) where: Base-Base interactions energy: -98.109 where: short stacking energy: -65.223 Base-Backbone interact. energy: 0.758 local terms energy: -82.467561 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -124.535890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.535890 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.126 local terms energy: -70.238858 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.256 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -103.836006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836006 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -36.800 Base-Backbone interact. energy: 1.454 local terms energy: -55.966355 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -122.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.340173 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.038 local terms energy: -67.073050 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -91.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.915537 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.171 local terms energy: -55.532023 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -4.810 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -92.040310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040310 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.006 local terms energy: -55.078085 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -2.931 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -87.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599436 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.021 local terms energy: -54.004063 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 1.965 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -84.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.440503 (E_RNA) where: Base-Base interactions energy: -28.822 where: short stacking energy: -18.219 Base-Backbone interact. energy: -0.155 local terms energy: -55.463666 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -240.740041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.740041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.740041 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.147 local terms energy: -87.335238 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -23.338 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -212.246738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.246738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.246738 (E_RNA) where: Base-Base interactions energy: -139.485 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.007 local terms energy: -72.754235 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -18.886 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -122.191758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.191758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.191758 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.117 local terms energy: -62.817918 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -7.190 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -175.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.454078 (E_RNA) where: Base-Base interactions energy: -101.443 where: short stacking energy: -53.463 Base-Backbone interact. energy: 0.059 local terms energy: -74.070405 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -17.226 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -119.810763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.810763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.810763 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.881 local terms energy: -62.145896 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -4.824 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -105.582210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.582210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.582210 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -42.498 Base-Backbone interact. energy: 1.648 local terms energy: -64.731498 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -5.264 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -102.968138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.968138 (E_RNA) where: Base-Base interactions energy: -34.611 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.123 local terms energy: -68.234190 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -88.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172179 (E_RNA) where: Base-Base interactions energy: -37.378 where: short stacking energy: -22.411 Base-Backbone interact. energy: -0.179 local terms energy: -50.615191 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -92.292845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.292845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.292845 (E_RNA) where: Base-Base interactions energy: -40.815 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.153 local terms energy: -51.324852 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -80.906259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.906259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.906259 (E_RNA) where: Base-Base interactions energy: -27.459 where: short stacking energy: -21.121 Base-Backbone interact. energy: -0.294 local terms energy: -53.152856 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -243.244512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.244512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.244512 (E_RNA) where: Base-Base interactions energy: -165.037 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.082 local terms energy: -78.125744 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -212.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.342807 (E_RNA) where: Base-Base interactions energy: -131.658 where: short stacking energy: -65.678 Base-Backbone interact. energy: -0.918 local terms energy: -79.766168 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -132.257858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.257858 (E_RNA) where: Base-Base interactions energy: -52.633 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.021 local terms energy: -79.603818 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -172.104187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.104187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.104187 (E_RNA) where: Base-Base interactions energy: -103.607 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.422 local terms energy: -68.075250 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -111.552672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.552672 (E_RNA) where: Base-Base interactions energy: -50.543 where: short stacking energy: -42.832 Base-Backbone interact. energy: -0.096 local terms energy: -60.914174 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.126 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -118.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.479815 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.181 local terms energy: -65.544064 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -8.356 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -94.813955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.813955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.813955 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.248 local terms energy: -59.497091 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -87.952056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.952056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.952056 (E_RNA) where: Base-Base interactions energy: -41.247 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.042 local terms energy: -46.662630 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -4.872 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -100.764589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764589 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.142 local terms energy: -67.153793 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -87.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.620761 (E_RNA) where: Base-Base interactions energy: -24.477 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.307 local terms energy: -62.836683 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -217.203035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.203035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.203035 (E_RNA) where: Base-Base interactions energy: -131.010 where: short stacking energy: -68.656 Base-Backbone interact. energy: -1.776 local terms energy: -84.416906 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -226.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.374650 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.053 local terms energy: -87.527076 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -193.824742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.824742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.824742 (E_RNA) where: Base-Base interactions energy: -110.955 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.002 local terms energy: -82.867788 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -16.525 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -120.978958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.978958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.978958 (E_RNA) where: Base-Base interactions energy: -48.322 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.181 local terms energy: -72.476374 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -113.000518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.000518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000518 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.073 local terms energy: -67.426158 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -99.899931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899931 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.174 local terms energy: -58.406442 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -95.171067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171067 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.081 local terms energy: -59.939874 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -5.851 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -102.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.107928 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -31.445 Base-Backbone interact. energy: -1.040 local terms energy: -63.632818 where: bonds (distance) C4'-P energy: -8.589 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -14.469 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -100.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578518 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -34.021 Base-Backbone interact. energy: -0.011 local terms energy: -53.980670 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -86.689554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.689554 (E_RNA) where: Base-Base interactions energy: -27.265 where: short stacking energy: -27.265 Base-Backbone interact. energy: -0.328 local terms energy: -59.095971 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -224.690257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.690257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.690257 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -68.395 Base-Backbone interact. energy: -1.728 local terms energy: -90.763254 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.139 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -218.791721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.791721 (E_RNA) where: Base-Base interactions energy: -130.305 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.013 local terms energy: -88.473807 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -184.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.581975 (E_RNA) where: Base-Base interactions energy: -109.716 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.047 local terms energy: -74.818726 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -142.937467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.937467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.937467 (E_RNA) where: Base-Base interactions energy: -73.611 where: short stacking energy: -46.612 Base-Backbone interact. energy: -0.186 local terms energy: -69.140565 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -119.024623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024623 (E_RNA) where: Base-Base interactions energy: -51.924 where: short stacking energy: -48.692 Base-Backbone interact. energy: -2.212 local terms energy: -64.889014 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -112.614186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.614186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.614186 (E_RNA) where: Base-Base interactions energy: -51.965 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.059 local terms energy: -60.589453 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -7.822 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -109.635228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635228 (E_RNA) where: Base-Base interactions energy: -43.290 where: short stacking energy: -35.432 Base-Backbone interact. energy: -1.630 local terms energy: -64.715101 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -88.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.943704 (E_RNA) where: Base-Base interactions energy: -26.516 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.238 local terms energy: -62.189943 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -82.621931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.621931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.621931 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.716 local terms energy: -54.192961 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -3.612 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -79.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.128079 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.510 local terms energy: -45.254350 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -243.544920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.544920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.544920 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.102 local terms energy: -85.216922 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -218.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.629294 (E_RNA) where: Base-Base interactions energy: -126.244 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.007 local terms energy: -92.378645 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -187.218786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.218786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.218786 (E_RNA) where: Base-Base interactions energy: -114.316 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.562 local terms energy: -72.341279 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -132.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.661714 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.044 local terms energy: -69.422353 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.600 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -133.842474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.842474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.842474 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.076 local terms energy: -69.132848 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -99.517585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.517585 (E_RNA) where: Base-Base interactions energy: -42.790 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.053 local terms energy: -56.675147 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -110.389316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389316 (E_RNA) where: Base-Base interactions energy: -48.093 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.293 local terms energy: -62.003670 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -111.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.957312 (E_RNA) where: Base-Base interactions energy: -55.409 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.826 local terms energy: -55.722390 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -78.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.079387 (E_RNA) where: Base-Base interactions energy: -27.177 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.424 local terms energy: -50.478132 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -83.184502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.184502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.184502 (E_RNA) where: Base-Base interactions energy: -38.146 where: short stacking energy: -22.807 Base-Backbone interact. energy: -0.283 local terms energy: -44.755516 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -255.602845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.602845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.602845 (E_RNA) where: Base-Base interactions energy: -162.648 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.154 local terms energy: -92.800524 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -195.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.515166 (E_RNA) where: Base-Base interactions energy: -114.762 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.034 local terms energy: -80.718840 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -193.400316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.400316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.400316 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.096 local terms energy: -81.640326 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -130.526154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.526154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.526154 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -40.483 Base-Backbone interact. energy: -2.003 local terms energy: -72.821191 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -121.264852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.264852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.264852 (E_RNA) where: Base-Base interactions energy: -50.611 where: short stacking energy: -50.611 Base-Backbone interact. energy: 0.056 local terms energy: -70.710052 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -11.309 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -97.821393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.821393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821393 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.167 local terms energy: -61.656873 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.416 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -94.592714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.592714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592714 (E_RNA) where: Base-Base interactions energy: -36.777 where: short stacking energy: -36.197 Base-Backbone interact. energy: -0.079 local terms energy: -57.737112 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -94.196779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.196779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196779 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.847 local terms energy: -51.391883 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -89.137390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.137390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.137390 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -36.018 Base-Backbone interact. energy: -1.433 local terms energy: -47.865471 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -72.860297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.860297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.860297 (E_RNA) where: Base-Base interactions energy: -18.521 where: short stacking energy: -12.747 Base-Backbone interact. energy: -1.495 local terms energy: -52.844255 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -247.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.682244 (E_RNA) where: Base-Base interactions energy: -162.330 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.009 local terms energy: -85.343307 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -25.548 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -202.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.375524 (E_RNA) where: Base-Base interactions energy: -125.937 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.003 local terms energy: -76.435654 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -193.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.269258 (E_RNA) where: Base-Base interactions energy: -112.896 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.047 local terms energy: -80.326842 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -122.405315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.405315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.405315 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.115 local terms energy: -70.031677 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -107.242959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242959 (E_RNA) where: Base-Base interactions energy: -39.932 where: short stacking energy: -39.932 Base-Backbone interact. energy: -0.011 local terms energy: -67.299569 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -6.500 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -104.046139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.046139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.046139 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.159 local terms energy: -60.674609 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -101.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.900436 (E_RNA) where: Base-Base interactions energy: -43.979 where: short stacking energy: -37.106 Base-Backbone interact. energy: 0.097 local terms energy: -58.018176 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -0.038 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -96.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.888443 (E_RNA) where: Base-Base interactions energy: -34.550 where: short stacking energy: -34.550 Base-Backbone interact. energy: 0.927 local terms energy: -63.266192 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -97.554277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.554277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.554277 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.145 local terms energy: -57.211232 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -84.600774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.600774 (E_RNA) where: Base-Base interactions energy: -29.121 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.663 local terms energy: -54.816417 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -1.052 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -241.379675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.379675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.379675 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.097 local terms energy: -87.800406 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -199.893558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893558 (E_RNA) where: Base-Base interactions energy: -115.693 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.532 local terms energy: -83.668571 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -191.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.786513 (E_RNA) where: Base-Base interactions energy: -113.875 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.058 local terms energy: -77.853421 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -124.664385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.664385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.664385 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.416 local terms energy: -65.025181 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -105.756150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756150 (E_RNA) where: Base-Base interactions energy: -39.729 where: short stacking energy: -35.978 Base-Backbone interact. energy: 1.485 local terms energy: -67.511710 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -99.761410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761410 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -39.568 Base-Backbone interact. energy: -0.486 local terms energy: -59.707612 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -105.283401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.283401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.283401 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.206 local terms energy: -55.332207 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -5.784 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -86.997857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.997857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.997857 (E_RNA) where: Base-Base interactions energy: -35.023 where: short stacking energy: -25.526 Base-Backbone interact. energy: -0.184 local terms energy: -51.791458 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -95.881484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.881484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.881484 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -32.036 Base-Backbone interact. energy: -0.078 local terms energy: -55.745760 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -4.425 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -81.675241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.675241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.675241 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.957 local terms energy: -44.162964 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -229.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.292521 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.007 local terms energy: -85.483634 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -24.063 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -200.897891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.897891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.897891 (E_RNA) where: Base-Base interactions energy: -117.608 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.002 local terms energy: -83.288092 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -19.774 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -208.113680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.113680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.113680 (E_RNA) where: Base-Base interactions energy: -127.935 where: short stacking energy: -71.691 Base-Backbone interact. energy: -1.659 local terms energy: -78.520022 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -119.224885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.224885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.224885 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.055 local terms energy: -68.857743 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -119.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889174 (E_RNA) where: Base-Base interactions energy: -54.983 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.064 local terms energy: -64.842189 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -120.756114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.756114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.756114 (E_RNA) where: Base-Base interactions energy: -56.773 where: short stacking energy: -39.829 Base-Backbone interact. energy: 0.079 local terms energy: -64.062492 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -107.173032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.173032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.173032 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.246 local terms energy: -60.407680 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -101.958121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.958121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.958121 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.039 local terms energy: -59.022385 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -87.228703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.228703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228703 (E_RNA) where: Base-Base interactions energy: -33.782 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.892 local terms energy: -52.554711 where: bonds (distance) C4'-P energy: -5.434 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -2.675 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -95.184416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.184416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.184416 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -33.155 Base-Backbone interact. energy: -0.265 local terms energy: -60.137908 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -4.137 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -232.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852594 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.012 local terms energy: -85.846067 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -231.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.989427 (E_RNA) where: Base-Base interactions energy: -145.107 where: short stacking energy: -78.160 Base-Backbone interact. energy: -2.540 local terms energy: -84.341841 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -189.975327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.975327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.975327 (E_RNA) where: Base-Base interactions energy: -126.258 where: short stacking energy: -65.981 Base-Backbone interact. energy: 0.616 local terms energy: -64.332993 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -126.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933854 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -52.972 Base-Backbone interact. energy: -0.416 local terms energy: -65.344960 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -149.406809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.406809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.406809 (E_RNA) where: Base-Base interactions energy: -79.574 where: short stacking energy: -54.817 Base-Backbone interact. energy: -1.452 local terms energy: -68.380871 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -12.950 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -101.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780744 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -27.294 Base-Backbone interact. energy: 0.734 local terms energy: -66.195264 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.284 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -95.266370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.266370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.266370 (E_RNA) where: Base-Base interactions energy: -28.394 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.437 local terms energy: -66.435123 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -119.204056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.204056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.204056 (E_RNA) where: Base-Base interactions energy: -49.507 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.109 local terms energy: -69.588300 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -8.517 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -91.798369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.798369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.798369 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.217 local terms energy: -54.879189 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -7.002 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -80.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.862554 (E_RNA) where: Base-Base interactions energy: -22.536 where: short stacking energy: -19.853 Base-Backbone interact. energy: -0.015 local terms energy: -58.311767 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -237.111498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.111498 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -69.335 Base-Backbone interact. energy: -0.070 local terms energy: -91.187817 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -209.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.627713 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.556 local terms energy: -82.214171 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -192.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.996211 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -61.356 Base-Backbone interact. energy: -1.016 local terms energy: -87.102715 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -119.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.552503 (E_RNA) where: Base-Base interactions energy: -60.448 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.248 local terms energy: -58.856953 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -9.512 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -136.866344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.866344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.866344 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.149 local terms energy: -69.275692 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -93.396837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.396837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.396837 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -27.546 Base-Backbone interact. energy: 2.054 local terms energy: -59.677268 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -93.201338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.201338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.201338 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.239 local terms energy: -57.718497 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -1.328 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -100.370661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.370661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.370661 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -32.457 Base-Backbone interact. energy: 0.176 local terms energy: -60.650759 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -6.460 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -82.043167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.043167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.043167 (E_RNA) where: Base-Base interactions energy: -21.197 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.243 local terms energy: -60.603464 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -82.368277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.368277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.368277 (E_RNA) where: Base-Base interactions energy: -29.249 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.234 local terms energy: -52.884676 where: bonds (distance) C4'-P energy: -6.543 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -251.788096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.788096 (E_RNA) where: Base-Base interactions energy: -160.595 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.001 local terms energy: -91.191797 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -213.409453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409453 (E_RNA) where: Base-Base interactions energy: -123.364 where: short stacking energy: -69.187 Base-Backbone interact. energy: -1.215 local terms energy: -88.830359 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -22.580 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -191.988201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.988201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.988201 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.565 local terms energy: -73.753285 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -16.466 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -102.255904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.255904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.255904 (E_RNA) where: Base-Base interactions energy: -46.826 where: short stacking energy: -30.316 Base-Backbone interact. energy: -0.025 local terms energy: -55.405664 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -110.661903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.661903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.661903 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -41.176 Base-Backbone interact. energy: 0.220 local terms energy: -67.792830 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -97.510760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.510760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.510760 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -22.236 Base-Backbone interact. energy: -1.523 local terms energy: -50.363771 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: 3.566 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -101.038533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.038533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.038533 (E_RNA) where: Base-Base interactions energy: -40.109 where: short stacking energy: -40.109 Base-Backbone interact. energy: -0.103 local terms energy: -60.826935 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -5.383 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -89.364971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.364971 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -33.800 Base-Backbone interact. energy: -0.357 local terms energy: -52.780509 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -83.983109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983109 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -23.504 Base-Backbone interact. energy: 2.350 local terms energy: -59.191686 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -8.973 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -81.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.222820 (E_RNA) where: Base-Base interactions energy: -33.834 where: short stacking energy: -28.133 Base-Backbone interact. energy: 0.822 local terms energy: -48.211168 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -234.848567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.848567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.848567 (E_RNA) where: Base-Base interactions energy: -154.785 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.008 local terms energy: -80.054842 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -205.314409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.314409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.314409 (E_RNA) where: Base-Base interactions energy: -120.163 where: short stacking energy: -67.126 Base-Backbone interact. energy: -2.090 local terms energy: -83.061487 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -193.878959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.878959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.878959 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -64.378 Base-Backbone interact. energy: 1.126 local terms energy: -82.406489 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -111.225565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.225565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.225565 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.010 local terms energy: -63.743227 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -111.690092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.690092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.690092 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.095 local terms energy: -67.120432 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -9.091 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -107.264020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.264020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264020 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.002 local terms energy: -65.675439 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -102.883601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.883601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.883601 (E_RNA) where: Base-Base interactions energy: -45.332 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.264 local terms energy: -57.287718 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -90.864309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.864309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.864309 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.332 local terms energy: -57.435867 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -92.268462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.268462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.268462 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -26.284 Base-Backbone interact. energy: -1.152 local terms energy: -54.717546 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -91.462449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.462449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.462449 (E_RNA) where: Base-Base interactions energy: -39.227 where: short stacking energy: -34.420 Base-Backbone interact. energy: 1.978 local terms energy: -54.213298 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -236.790440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.790440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.790440 (E_RNA) where: Base-Base interactions energy: -147.282 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.492 local terms energy: -89.016729 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -23.952 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -189.382304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.382304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.382304 (E_RNA) where: Base-Base interactions energy: -116.688 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.005 local terms energy: -72.688729 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.069 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -207.684599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684599 (E_RNA) where: Base-Base interactions energy: -116.144 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.030 local terms energy: -91.510641 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -23.845 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -122.731456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.731456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.731456 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.045 local terms energy: -73.032969 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -109.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.043232 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.100 local terms energy: -63.634283 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -4.108 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -106.555969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555969 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -29.340 Base-Backbone interact. energy: -0.253 local terms energy: -59.623821 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -10.202 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -105.856308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.856308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856308 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.186 local terms energy: -62.104172 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -85.968932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.968932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.968932 (E_RNA) where: Base-Base interactions energy: -29.766 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.162 local terms energy: -56.041487 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -83.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.480004 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.045 local terms energy: -50.511119 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -76.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.915562 (E_RNA) where: Base-Base interactions energy: -23.573 where: short stacking energy: -21.168 Base-Backbone interact. energy: -0.160 local terms energy: -53.182536 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: 4.722 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -239.610271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610271 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.047 local terms energy: -76.688697 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -205.149028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.149028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.149028 (E_RNA) where: Base-Base interactions energy: -122.038 where: short stacking energy: -70.310 Base-Backbone interact. energy: -1.296 local terms energy: -81.814906 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.867 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -209.651422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.651422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.651422 (E_RNA) where: Base-Base interactions energy: -125.656 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.004 local terms energy: -83.990745 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -9.054 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -143.147555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.147555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147555 (E_RNA) where: Base-Base interactions energy: -77.322 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.889 local terms energy: -64.937129 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -121.030198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.030198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.030198 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.258 local terms energy: -72.313316 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -118.686017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.686017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.686017 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.036 local terms energy: -68.778391 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -12.226 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -119.420826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.420826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.420826 (E_RNA) where: Base-Base interactions energy: -52.280 where: short stacking energy: -52.022 Base-Backbone interact. energy: -0.005 local terms energy: -67.135170 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -90.696840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.696840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696840 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -36.347 Base-Backbone interact. energy: 1.065 local terms energy: -52.057599 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -87.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.588062 (E_RNA) where: Base-Base interactions energy: -31.814 where: short stacking energy: -21.037 Base-Backbone interact. energy: -0.035 local terms energy: -55.738456 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -78.175865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.175865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.175865 (E_RNA) where: Base-Base interactions energy: -23.668 where: short stacking energy: -17.405 Base-Backbone interact. energy: -0.393 local terms energy: -54.114514 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -2.731 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -244.568490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.568490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.568490 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.010 local terms energy: -86.610311 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -24.427 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: 171 Temperature: 0.950000 Total energy: -218.768954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.768954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.768954 (E_RNA) where: Base-Base interactions energy: -133.219 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.048 local terms energy: -85.502217 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -204.745159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.745159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.745159 (E_RNA) where: Base-Base interactions energy: -123.145 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.010 local terms energy: -81.590840 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -135.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.091124 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.097 local terms energy: -74.220459 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -119.979468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.979468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.979468 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.064 local terms energy: -68.373214 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -115.678954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.678954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.678954 (E_RNA) where: Base-Base interactions energy: -44.520 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.004 local terms energy: -71.154963 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -15.890 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -104.344711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344711 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -37.150 Base-Backbone interact. energy: -0.274 local terms energy: -63.925917 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -91.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.016759 (E_RNA) where: Base-Base interactions energy: -31.450 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.397 local terms energy: -59.169950 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.882 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -93.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.968731 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.169 local terms energy: -55.915681 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -95.474826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.474826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.474826 (E_RNA) where: Base-Base interactions energy: -44.429 where: short stacking energy: -20.497 Base-Backbone interact. energy: -0.306 local terms energy: -50.739668 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: 2.239 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: 172 Temperature: 0.900000 Total energy: -248.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.608105 (E_RNA) where: Base-Base interactions energy: -159.472 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.419 local terms energy: -88.716784 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -22.841 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: 172 Temperature: 0.950000 Total energy: -201.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022097 (E_RNA) where: Base-Base interactions energy: -114.126 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.016 local terms energy: -86.880384 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -192.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.516707 (E_RNA) where: Base-Base interactions energy: -105.643 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.044 local terms energy: -86.829586 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -126.803408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.803408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.803408 (E_RNA) where: Base-Base interactions energy: -56.035 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.932 local terms energy: -69.835807 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -112.082274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.082274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.082274 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.154 local terms energy: -68.916747 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -123.773108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.773108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.773108 (E_RNA) where: Base-Base interactions energy: -63.096 where: short stacking energy: -40.100 Base-Backbone interact. energy: 2.036 local terms energy: -62.713626 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -7.981 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -91.675590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.675590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.675590 (E_RNA) where: Base-Base interactions energy: -41.987 where: short stacking energy: -19.670 Base-Backbone interact. energy: 0.169 local terms energy: -49.858225 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: 3.583 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -100.360048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.360048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.360048 (E_RNA) where: Base-Base interactions energy: -35.782 where: short stacking energy: -35.218 Base-Backbone interact. energy: 0.910 local terms energy: -65.488108 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -88.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.038911 (E_RNA) where: Base-Base interactions energy: -28.547 where: short stacking energy: -26.958 Base-Backbone interact. energy: -0.204 local terms energy: -59.287992 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -4.278 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -88.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.775490 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.389 local terms energy: -57.157414 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 2.239 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: 173 Temperature: 0.900000 Total energy: -247.260480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260480 (E_RNA) where: Base-Base interactions energy: -158.162 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.296 local terms energy: -88.802949 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.614 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -199.261590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.261590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.261590 (E_RNA) where: Base-Base interactions energy: -116.424 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.024 local terms energy: -82.813035 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -18.161 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -188.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.850840 (E_RNA) where: Base-Base interactions energy: -101.854 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.039 local terms energy: -86.958009 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -123.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.289058 (E_RNA) where: Base-Base interactions energy: -51.259 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.109 local terms energy: -71.921353 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -9.708 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -106.957545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.957545 (E_RNA) where: Base-Base interactions energy: -48.113 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.187 local terms energy: -58.656717 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: 2.294 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -108.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.430095 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -41.039 Base-Backbone interact. energy: -0.217 local terms energy: -64.295788 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -5.553 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -97.994682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.994682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994682 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.180 local terms energy: -60.024930 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -99.203767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203767 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.188 local terms energy: -51.225558 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -89.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.860154 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -34.722 Base-Backbone interact. energy: 0.426 local terms energy: -55.563841 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -83.743348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.743348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.743348 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.089 local terms energy: -57.191943 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -7.613 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -202.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.228685 (E_RNA) where: Base-Base interactions energy: -121.929 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.037 local terms energy: -80.263316 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -239.843118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843118 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.104 local terms energy: -82.317522 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -179.997355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997355 (E_RNA) where: Base-Base interactions energy: -103.872 where: short stacking energy: -52.325 Base-Backbone interact. energy: -0.916 local terms energy: -75.209236 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -137.716376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.716376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.716376 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.141 local terms energy: -76.051680 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -17.125 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -126.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.930249 (E_RNA) where: Base-Base interactions energy: -52.467 where: short stacking energy: -41.169 Base-Backbone interact. energy: -0.381 local terms energy: -74.082262 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -107.671875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671875 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.344 local terms energy: -65.616221 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -114.575874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.575874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.575874 (E_RNA) where: Base-Base interactions energy: -58.844 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.438 local terms energy: -55.293973 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -7.741 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -100.425799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.425799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.425799 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.019 local terms energy: -60.998836 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -93.032655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.032655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.032655 (E_RNA) where: Base-Base interactions energy: -41.831 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.202 local terms energy: -50.999881 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -82.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.907286 (E_RNA) where: Base-Base interactions energy: -16.758 where: short stacking energy: -17.110 Base-Backbone interact. energy: -0.133 local terms energy: -66.016977 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -4.426 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -213.567321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.567321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567321 (E_RNA) where: Base-Base interactions energy: -133.707 where: short stacking energy: -69.988 Base-Backbone interact. energy: -1.856 local terms energy: -78.004093 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -21.414 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -242.233074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.233074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233074 (E_RNA) where: Base-Base interactions energy: -154.289 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.280 local terms energy: -87.664530 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -172.698960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.698960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.698960 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.176 local terms energy: -80.407154 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -139.942601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.942601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.942601 (E_RNA) where: Base-Base interactions energy: -71.528 where: short stacking energy: -50.812 Base-Backbone interact. energy: -0.503 local terms energy: -67.911610 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -115.605610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.605610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.605610 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.136 local terms energy: -65.434332 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -122.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.715721 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.965 local terms energy: -71.143521 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -95.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.057401 (E_RNA) where: Base-Base interactions energy: -38.061 where: short stacking energy: -32.823 Base-Backbone interact. energy: -0.057 local terms energy: -56.939271 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.497 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -98.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.076019 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.362 local terms energy: -47.355013 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -95.505250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.505250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.505250 (E_RNA) where: Base-Base interactions energy: -39.396 where: short stacking energy: -36.091 Base-Backbone interact. energy: -0.047 local terms energy: -56.062972 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -5.555 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -90.325287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.325287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.325287 (E_RNA) where: Base-Base interactions energy: -28.035 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.236 local terms energy: -62.054583 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -8.145 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -237.991345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.991345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.991345 (E_RNA) where: Base-Base interactions energy: -147.156 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.631 local terms energy: -90.205051 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -209.213149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.213149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.213149 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.895 local terms energy: -80.933595 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -189.340449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.340449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340449 (E_RNA) where: Base-Base interactions energy: -107.367 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.428 local terms energy: -81.545611 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -129.325372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.325372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.325372 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -54.858 Base-Backbone interact. energy: 1.882 local terms energy: -76.348869 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -129.613067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.613067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.613067 (E_RNA) where: Base-Base interactions energy: -55.550 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.061 local terms energy: -74.001630 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -101.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.624637 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.009 local terms energy: -56.495309 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -104.789206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.789206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.789206 (E_RNA) where: Base-Base interactions energy: -48.070 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.059 local terms energy: -56.660384 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -3.287 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -89.667669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.667669 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -26.406 Base-Backbone interact. energy: -1.357 local terms energy: -44.640247 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -107.022297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022297 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.204 local terms energy: -63.952324 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -87.102747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.102747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.102747 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.649 local terms energy: -53.835944 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -2.342 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -239.576503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576503 (E_RNA) where: Base-Base interactions energy: -148.873 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.335 local terms energy: -90.369145 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -190.399024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.399024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.399024 (E_RNA) where: Base-Base interactions energy: -117.947 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.004 local terms energy: -72.447593 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -183.884552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.884552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.884552 (E_RNA) where: Base-Base interactions energy: -108.289 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.954 local terms energy: -74.641936 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -114.878874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.878874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.878874 (E_RNA) where: Base-Base interactions energy: -48.641 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.190 local terms energy: -66.048068 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -116.947485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.947485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.947485 (E_RNA) where: Base-Base interactions energy: -58.071 where: short stacking energy: -40.209 Base-Backbone interact. energy: -0.390 local terms energy: -58.486583 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -104.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.322022 (E_RNA) where: Base-Base interactions energy: -36.525 where: short stacking energy: -36.525 Base-Backbone interact. energy: -0.114 local terms energy: -67.682168 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -100.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.514475 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -27.045 Base-Backbone interact. energy: 1.547 local terms energy: -62.418948 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -14.304 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -107.174076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.174076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.174076 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -38.557 Base-Backbone interact. energy: -1.321 local terms energy: -50.160162 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -1.560 tors. eta vs tors. theta energy: -7.221 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -91.895213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895213 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -29.560 Base-Backbone interact. energy: -0.814 local terms energy: -58.191367 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.505205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.505205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.505205 (E_RNA) where: Base-Base interactions energy: -25.620 where: short stacking energy: -21.429 Base-Backbone interact. energy: -0.128 local terms energy: -54.757813 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -233.895331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895331 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.515 local terms energy: -86.179664 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -187.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.424369 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.097 local terms energy: -79.569917 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -13.581 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -195.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.045770 (E_RNA) where: Base-Base interactions energy: -115.975 where: short stacking energy: -59.641 Base-Backbone interact. energy: -1.562 local terms energy: -77.508482 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -140.610365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.610365 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.223 local terms energy: -79.276359 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -118.027511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027511 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.430 local terms energy: -55.704445 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -7.277 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -100.602410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.602410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.602410 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.222 local terms energy: -64.265468 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -106.295964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.295964 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -38.799 Base-Backbone interact. energy: 0.174 local terms energy: -63.605125 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -13.415 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -98.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291852 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -29.150 Base-Backbone interact. energy: -1.588 local terms energy: -53.839714 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -85.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.723199 (E_RNA) where: Base-Base interactions energy: -28.768 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.217 local terms energy: -56.738323 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -0.187 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -82.632362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.632362 (E_RNA) where: Base-Base interactions energy: -32.737 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.039 local terms energy: -49.856283 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -8.508 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -224.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.254656 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.059 local terms energy: -86.536529 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -201.258481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258481 (E_RNA) where: Base-Base interactions energy: -118.125 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.152 local terms energy: -82.981946 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -209.920961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.920961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.920961 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.056 local terms energy: -90.120091 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -119.098268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.098268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.098268 (E_RNA) where: Base-Base interactions energy: -57.489 where: short stacking energy: -52.540 Base-Backbone interact. energy: 2.012 local terms energy: -63.621098 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -134.253295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.253295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.253295 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -51.506 Base-Backbone interact. energy: -1.070 local terms energy: -66.436749 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -9.083 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: 179 Temperature: 1.150000 Total energy: -104.634534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.634534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.634534 (E_RNA) where: Base-Base interactions energy: -48.595 where: short stacking energy: -40.042 Base-Backbone interact. energy: -0.222 local terms energy: -55.817510 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -4.777 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -99.310169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.310169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.310169 (E_RNA) where: Base-Base interactions energy: -29.114 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.844 local terms energy: -69.351969 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -97.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.248306 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.123 local terms energy: -61.287650 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.757 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -77.436369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.436369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.436369 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.284 local terms energy: -45.493791 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -85.058400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.058400 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -29.254 Base-Backbone interact. energy: 0.011 local terms energy: -56.092196 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -236.575860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.575860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.575860 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.002 local terms energy: -83.418415 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -206.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.648991 (E_RNA) where: Base-Base interactions energy: -122.752 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.017 local terms energy: -83.879811 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -199.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703957 (E_RNA) where: Base-Base interactions energy: -116.200 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.001 local terms energy: -83.502627 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -117.294488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294488 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.169 local terms energy: -73.020769 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -10.029 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -112.619519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.619519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.619519 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.204 local terms energy: -64.384901 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -103.349107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.349107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349107 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -36.078 Base-Backbone interact. energy: 0.103 local terms energy: -67.373825 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -105.648446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.648446 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.147 local terms energy: -62.490249 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -94.655560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.655560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.655560 (E_RNA) where: Base-Base interactions energy: -36.569 where: short stacking energy: -36.569 Base-Backbone interact. energy: -0.007 local terms energy: -58.079201 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -88.064994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.064994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.064994 (E_RNA) where: Base-Base interactions energy: -27.186 where: short stacking energy: -26.487 Base-Backbone interact. energy: -0.091 local terms energy: -60.787181 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -79.507032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.507032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.507032 (E_RNA) where: Base-Base interactions energy: -25.383 where: short stacking energy: -23.158 Base-Backbone interact. energy: 0.883 local terms energy: -55.007105 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: 0.121 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -238.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.367419 (E_RNA) where: Base-Base interactions energy: -150.725 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.002 local terms energy: -87.640607 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -218.744355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.744355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.744355 (E_RNA) where: Base-Base interactions energy: -132.577 where: short stacking energy: -72.642 Base-Backbone interact. energy: -0.170 local terms energy: -85.996714 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -190.384063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.384063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.384063 (E_RNA) where: Base-Base interactions energy: -110.608 where: short stacking energy: -63.600 Base-Backbone interact. energy: 0.271 local terms energy: -80.047032 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -126.309829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.309829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.309829 (E_RNA) where: Base-Base interactions energy: -55.413 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.154 local terms energy: -70.742670 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -107.618920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.618920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.618920 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.155 local terms energy: -48.725448 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -113.784274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.784274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.784274 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -44.648 Base-Backbone interact. energy: 0.251 local terms energy: -65.545085 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -105.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.550358 (E_RNA) where: Base-Base interactions energy: -47.549 where: short stacking energy: -38.902 Base-Backbone interact. energy: 0.700 local terms energy: -58.700874 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -87.523630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523630 (E_RNA) where: Base-Base interactions energy: -33.000 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.157 local terms energy: -54.366794 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -1.802 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -97.446046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.446046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.446046 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -36.332 Base-Backbone interact. energy: 1.697 local terms energy: -62.810649 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -5.136 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -81.159696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.159696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.159696 (E_RNA) where: Base-Base interactions energy: -30.427 where: short stacking energy: -28.507 Base-Backbone interact. energy: -0.420 local terms energy: -50.313124 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -248.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.649826 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.002 local terms energy: -95.637865 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -24.014 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -209.177632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.177632 (E_RNA) where: Base-Base interactions energy: -126.076 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.174 local terms energy: -82.927620 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -19.985 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -134.528020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528020 (E_RNA) where: Base-Base interactions energy: -77.460 where: short stacking energy: -45.428 Base-Backbone interact. energy: -0.062 local terms energy: -57.005636 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -6.504 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -185.940632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.940632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.940632 (E_RNA) where: Base-Base interactions energy: -100.195 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.010 local terms energy: -85.735837 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -105.332791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.332791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332791 (E_RNA) where: Base-Base interactions energy: -51.031 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.120 local terms energy: -54.182512 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -1.388 tors. eta vs tors. theta energy: -3.771 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -115.141544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.141544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.141544 (E_RNA) where: Base-Base interactions energy: -54.161 where: short stacking energy: -42.181 Base-Backbone interact. energy: 0.799 local terms energy: -61.779946 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.920 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -98.516681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.516681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.516681 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -36.054 Base-Backbone interact. energy: -0.405 local terms energy: -62.057469 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -106.031040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.031040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.031040 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.114 local terms energy: -63.043907 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -7.325 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -90.728766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.728766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728766 (E_RNA) where: Base-Base interactions energy: -36.492 where: short stacking energy: -28.497 Base-Backbone interact. energy: -1.323 local terms energy: -52.913337 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -77.877704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.877704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.877704 (E_RNA) where: Base-Base interactions energy: -28.770 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.178 local terms energy: -48.929892 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -6.104 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -241.133263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.133263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.133263 (E_RNA) where: Base-Base interactions energy: -151.719 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.719 local terms energy: -88.694710 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -233.837510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.837510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.837510 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.001 local terms energy: -84.635756 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -154.596327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.596327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.596327 (E_RNA) where: Base-Base interactions energy: -79.750 where: short stacking energy: -51.060 Base-Backbone interact. energy: -0.365 local terms energy: -74.481127 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -181.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.368374 (E_RNA) where: Base-Base interactions energy: -108.362 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.001 local terms energy: -73.005240 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -13.893 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -114.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.329219 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -35.962 Base-Backbone interact. energy: -0.021 local terms energy: -68.030174 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -116.795865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.795865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.795865 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.134 local terms energy: -66.358513 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -107.669950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.669950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.669950 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -35.233 Base-Backbone interact. energy: -0.135 local terms energy: -58.494628 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -89.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.527008 (E_RNA) where: Base-Base interactions energy: -25.620 where: short stacking energy: -21.675 Base-Backbone interact. energy: -0.229 local terms energy: -63.677381 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -4.261 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -86.438738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.438738 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -33.643 Base-Backbone interact. energy: 1.899 local terms energy: -54.694864 where: bonds (distance) C4'-P energy: -5.213 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -80.454146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.454146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.454146 (E_RNA) where: Base-Base interactions energy: -28.183 where: short stacking energy: -18.902 Base-Backbone interact. energy: -0.177 local terms energy: -52.094925 where: bonds (distance) C4'-P energy: -8.893 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -218.290987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.290987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.290987 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.072 local terms energy: -92.024038 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -240.291599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.291599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.291599 (E_RNA) where: Base-Base interactions energy: -152.402 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.194 local terms energy: -87.695552 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -191.178959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.178959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.178959 (E_RNA) where: Base-Base interactions energy: -109.502 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.528 local terms energy: -81.148768 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -148.771969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.771969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.771969 (E_RNA) where: Base-Base interactions energy: -86.425 where: short stacking energy: -45.716 Base-Backbone interact. energy: -0.480 local terms energy: -61.867510 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -111.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.780084 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -40.449 Base-Backbone interact. energy: -0.207 local terms energy: -71.123635 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -104.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.773202 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.037 local terms energy: -65.526377 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -108.162288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.162288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.162288 (E_RNA) where: Base-Base interactions energy: -46.062 where: short stacking energy: -35.197 Base-Backbone interact. energy: -0.158 local terms energy: -61.941367 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -97.624923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.624923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624923 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -36.637 Base-Backbone interact. energy: -0.271 local terms energy: -54.062036 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -1.587 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: 184 Temperature: 1.300000 Total energy: -89.093070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.093070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.093070 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -27.404 Base-Backbone interact. energy: -1.087 local terms energy: -59.417641 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -84.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.699308 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -32.900 Base-Backbone interact. energy: 0.419 local terms energy: -49.143111 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -212.825958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.825958 (E_RNA) where: Base-Base interactions energy: -136.919 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.397 local terms energy: -75.509397 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -236.793156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793156 (E_RNA) where: Base-Base interactions energy: -142.382 where: short stacking energy: -71.347 Base-Backbone interact. energy: -3.309 local terms energy: -91.102086 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -187.916644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916644 (E_RNA) where: Base-Base interactions energy: -111.222 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.160 local terms energy: -76.535193 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -153.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.691000 (E_RNA) where: Base-Base interactions energy: -86.240 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.417 local terms energy: -67.033530 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -108.734478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.734478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734478 (E_RNA) where: Base-Base interactions energy: -48.783 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.166 local terms energy: -59.784887 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -8.803 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -106.504732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504732 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -41.708 Base-Backbone interact. energy: -0.161 local terms energy: -64.584408 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -11.765 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -106.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.587366 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -41.154 Base-Backbone interact. energy: 0.541 local terms energy: -64.839117 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -104.935948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.935948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935948 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.275 local terms energy: -57.641502 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -8.812 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: 185 Temperature: 1.300000 Total energy: -100.669574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.669574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.669574 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.298 local terms energy: -55.620191 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -91.528517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.528517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.528517 (E_RNA) where: Base-Base interactions energy: -28.029 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.089 local terms energy: -63.410426 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -3.201 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -211.017971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.017971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.017971 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.007 local terms energy: -77.560852 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -220.886065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.886065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.886065 (E_RNA) where: Base-Base interactions energy: -131.191 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.003 local terms energy: -89.692220 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.530 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -185.310237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.310237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.310237 (E_RNA) where: Base-Base interactions energy: -113.502 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.404 local terms energy: -71.403515 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -167.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.855240 (E_RNA) where: Base-Base interactions energy: -94.463 where: short stacking energy: -45.776 Base-Backbone interact. energy: -2.221 local terms energy: -71.170985 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -112.143330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143330 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.219 local terms energy: -61.105007 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -7.881 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -108.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.730924 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -42.076 Base-Backbone interact. energy: -0.124 local terms energy: -66.530976 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -91.935536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.935536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.935536 (E_RNA) where: Base-Base interactions energy: -39.056 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.779 local terms energy: -52.100409 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -9.962 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -84.107741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.107741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.107741 (E_RNA) where: Base-Base interactions energy: -29.652 where: short stacking energy: -20.039 Base-Backbone interact. energy: 0.015 local terms energy: -54.470933 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -6.522 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -83.612778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.612778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.612778 (E_RNA) where: Base-Base interactions energy: -29.040 where: short stacking energy: -24.151 Base-Backbone interact. energy: 0.071 local terms energy: -54.644276 where: bonds (distance) C4'-P energy: -8.013 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -0.026 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -82.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.638946 (E_RNA) where: Base-Base interactions energy: -27.526 where: short stacking energy: -19.829 Base-Backbone interact. energy: -0.332 local terms energy: -54.780294 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -219.413434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.413434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.413434 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -74.626 Base-Backbone interact. energy: -0.082 local terms energy: -89.412995 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -182.081271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.081271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.081271 (E_RNA) where: Base-Base interactions energy: -107.884 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.107 local terms energy: -74.089960 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -18.021 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -217.080724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.080724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.080724 (E_RNA) where: Base-Base interactions energy: -133.333 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.017 local terms energy: -83.730617 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -161.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.152654 (E_RNA) where: Base-Base interactions energy: -83.384 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.130 local terms energy: -77.639178 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.459 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -111.488276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.488276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.488276 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.054 local terms energy: -61.205840 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -109.859956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859956 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.717 local terms energy: -65.419146 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -109.772662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.772662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.772662 (E_RNA) where: Base-Base interactions energy: -49.029 where: short stacking energy: -46.550 Base-Backbone interact. energy: 1.109 local terms energy: -61.852643 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -9.426 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -96.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.495492 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.274 local terms energy: -54.082439 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -95.332519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.332519 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -22.648 Base-Backbone interact. energy: 1.344 local terms energy: -64.905937 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -93.761158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.761158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.761158 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.626 local terms energy: -58.769303 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -8.231 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -216.060074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060074 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.065 local terms energy: -84.334874 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -194.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.535237 (E_RNA) where: Base-Base interactions energy: -111.164 where: short stacking energy: -64.409 Base-Backbone interact. energy: 0.292 local terms energy: -83.663430 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -221.722073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.722073 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.181 local terms energy: -78.125942 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -129.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.470378 (E_RNA) where: Base-Base interactions energy: -72.203 where: short stacking energy: -28.496 Base-Backbone interact. energy: -1.170 local terms energy: -56.097332 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -0.728 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -115.768808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.768808 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -48.464 Base-Backbone interact. energy: -0.285 local terms energy: -64.427241 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -8.963 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -102.182454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.182454 (E_RNA) where: Base-Base interactions energy: -35.825 where: short stacking energy: -35.524 Base-Backbone interact. energy: -0.170 local terms energy: -66.187461 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -98.639372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.639372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.639372 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -32.345 Base-Backbone interact. energy: 0.235 local terms energy: -53.631703 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -103.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.666173 (E_RNA) where: Base-Base interactions energy: -43.778 where: short stacking energy: -40.652 Base-Backbone interact. energy: -1.141 local terms energy: -58.747137 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -3.117 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -90.923645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.923645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.923645 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.451 local terms energy: -53.846822 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -85.511980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.511980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.511980 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.007 local terms energy: -49.068598 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -217.334212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.334212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334212 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -67.929 Base-Backbone interact. energy: -0.963 local terms energy: -82.719565 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -237.258320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.258320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.258320 (E_RNA) where: Base-Base interactions energy: -156.347 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.111 local terms energy: -80.800399 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -22.057 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -186.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.520661 (E_RNA) where: Base-Base interactions energy: -109.175 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.065 local terms energy: -77.280965 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.162 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -123.549569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.549569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.549569 (E_RNA) where: Base-Base interactions energy: -55.665 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.002 local terms energy: -67.882985 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -104.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.650404 (E_RNA) where: Base-Base interactions energy: -56.669 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.386 local terms energy: -47.595360 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -112.980613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.980613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.980613 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.023 local terms energy: -67.048875 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -106.786472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786472 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.283 local terms energy: -67.537645 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -89.250609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.250609 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.610 local terms energy: -41.722619 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: 2.297 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -94.022407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022407 (E_RNA) where: Base-Base interactions energy: -37.680 where: short stacking energy: -25.465 Base-Backbone interact. energy: -0.552 local terms energy: -55.791055 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -4.867 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: 189 Temperature: 1.350000 Total energy: -85.913116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.913116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.913116 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.090 local terms energy: -54.262336 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -8.223 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -212.545537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545537 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -59.234 Base-Backbone interact. energy: -1.753 local terms energy: -85.337341 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -238.920895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.920895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.920895 (E_RNA) where: Base-Base interactions energy: -157.119 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.394 local terms energy: -81.407561 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -23.495 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -180.925343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.925343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.925343 (E_RNA) where: Base-Base interactions energy: -103.094 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.031 local terms energy: -77.800807 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -103.156566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.156566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.156566 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.206 local terms energy: -56.960734 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -132.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.091985 (E_RNA) where: Base-Base interactions energy: -67.312 where: short stacking energy: -46.231 Base-Backbone interact. energy: 0.391 local terms energy: -65.170948 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -98.196655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.196655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196655 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -36.969 Base-Backbone interact. energy: -0.119 local terms energy: -56.867382 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -97.860276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.860276 (E_RNA) where: Base-Base interactions energy: -31.729 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.328 local terms energy: -65.803625 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -103.858421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.858421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.858421 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -37.541 Base-Backbone interact. energy: 0.307 local terms energy: -63.620844 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -86.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.167732 (E_RNA) where: Base-Base interactions energy: -27.901 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.069 local terms energy: -58.198238 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -8.941 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -96.775694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.775694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.775694 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.483 local terms energy: -53.480142 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -6.524 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -222.027286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.027286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.027286 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -73.120 Base-Backbone interact. energy: -0.007 local terms energy: -88.463633 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -245.562644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.562644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.562644 (E_RNA) where: Base-Base interactions energy: -159.492 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.062 local terms energy: -86.008828 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -189.743571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.743571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.743571 (E_RNA) where: Base-Base interactions energy: -108.074 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.012 local terms energy: -81.657398 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -16.531 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -128.846240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.846240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.846240 (E_RNA) where: Base-Base interactions energy: -51.070 where: short stacking energy: -50.475 Base-Backbone interact. energy: -0.106 local terms energy: -77.670204 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -111.326251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.326251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.326251 (E_RNA) where: Base-Base interactions energy: -48.461 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.106 local terms energy: -62.758957 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -6.062 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -109.373196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373196 (E_RNA) where: Base-Base interactions energy: -45.208 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.515 local terms energy: -63.649958 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -111.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.477808 (E_RNA) where: Base-Base interactions energy: -56.095 where: short stacking energy: -44.708 Base-Backbone interact. energy: 0.829 local terms energy: -56.211518 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -86.770991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.770991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.770991 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -24.098 Base-Backbone interact. energy: -0.179 local terms energy: -50.113911 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -92.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.355573 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -33.109 Base-Backbone interact. energy: -0.176 local terms energy: -59.070109 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -86.258408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.258408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.258408 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -33.482 Base-Backbone interact. energy: 0.149 local terms energy: -48.262636 where: bonds (distance) C4'-P energy: -8.783 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.808 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -238.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.394073 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.135 local terms energy: -85.422768 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -22.294 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: 192 Temperature: 0.950000 Total energy: -223.282429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.282429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282429 (E_RNA) where: Base-Base interactions energy: -130.785 where: short stacking energy: -65.014 Base-Backbone interact. energy: -0.565 local terms energy: -91.933132 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -188.851195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.851195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.851195 (E_RNA) where: Base-Base interactions energy: -104.357 where: short stacking energy: -60.458 Base-Backbone interact. energy: -0.634 local terms energy: -83.859993 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -128.272177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272177 (E_RNA) where: Base-Base interactions energy: -56.194 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.061 local terms energy: -72.016404 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -108.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.864751 (E_RNA) where: Base-Base interactions energy: -40.737 where: short stacking energy: -35.667 Base-Backbone interact. energy: 0.089 local terms energy: -68.216408 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -100.104146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.104146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.104146 (E_RNA) where: Base-Base interactions energy: -33.393 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.157 local terms energy: -66.553668 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -95.823481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.823481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.823481 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.447 local terms energy: -58.511361 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -3.117 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -98.805943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.805943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.805943 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -27.159 Base-Backbone interact. energy: -0.855 local terms energy: -54.445866 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -8.702 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -92.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.024460 (E_RNA) where: Base-Base interactions energy: -26.888 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.101 local terms energy: -65.036048 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -6.460 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -92.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.958425 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.225 local terms energy: -61.510629 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -242.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.280645 (E_RNA) where: Base-Base interactions energy: -153.645 where: short stacking energy: -75.083 Base-Backbone interact. energy: -0.010 local terms energy: -88.626018 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -216.494923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.494923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.494923 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.577 local terms energy: -83.972398 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -173.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.702241 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.689 local terms energy: -77.559814 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -18.545 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -103.922841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922841 (E_RNA) where: Base-Base interactions energy: -48.652 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.075 local terms energy: -55.195949 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -115.804833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804833 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.206 local terms energy: -63.332044 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -99.243429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.243429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.243429 (E_RNA) where: Base-Base interactions energy: -34.026 where: short stacking energy: -24.856 Base-Backbone interact. energy: -0.781 local terms energy: -64.436205 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -4.488 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -99.895661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.895661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.895661 (E_RNA) where: Base-Base interactions energy: -46.173 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.330 local terms energy: -53.391767 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.189 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -104.444171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.444171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444171 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -42.923 Base-Backbone interact. energy: -0.152 local terms energy: -61.352401 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -83.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667198 (E_RNA) where: Base-Base interactions energy: -30.658 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.339 local terms energy: -52.670706 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -3.898 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -91.333656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333656 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.107 local terms energy: -53.337544 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -246.910385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.910385 (E_RNA) where: Base-Base interactions energy: -160.809 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.064 local terms energy: -86.037645 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -26.287 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: 194 Temperature: 0.950000 Total energy: -202.176334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.176334 (E_RNA) where: Base-Base interactions energy: -119.918 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.027 local terms energy: -82.231806 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -186.756950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.756950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.756950 (E_RNA) where: Base-Base interactions energy: -103.122 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.011 local terms energy: -83.623801 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -119.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.292196 (E_RNA) where: Base-Base interactions energy: -48.507 where: short stacking energy: -46.581 Base-Backbone interact. energy: 0.733 local terms energy: -71.518178 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -122.208526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208526 (E_RNA) where: Base-Base interactions energy: -61.083 where: short stacking energy: -43.921 Base-Backbone interact. energy: 0.333 local terms energy: -61.458104 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -6.299 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -100.207322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.207322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207322 (E_RNA) where: Base-Base interactions energy: -49.831 where: short stacking energy: -30.472 Base-Backbone interact. energy: -1.555 local terms energy: -48.821503 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: 0.968 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -94.592276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.592276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592276 (E_RNA) where: Base-Base interactions energy: -42.200 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.825 local terms energy: -51.566991 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -0.165 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -84.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.311222 (E_RNA) where: Base-Base interactions energy: -33.613 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.283 local terms energy: -50.415155 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -92.146336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146336 (E_RNA) where: Base-Base interactions energy: -36.352 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.089 local terms energy: -55.705309 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -3.356 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: 194 Temperature: 1.350000 Total energy: -83.211347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.211347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.211347 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.440 local terms energy: -49.586211 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -1.283 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -251.932729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.932729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.932729 (E_RNA) where: Base-Base interactions energy: -161.738 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.094 local terms energy: -90.100086 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -205.774190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774190 (E_RNA) where: Base-Base interactions energy: -123.040 where: short stacking energy: -56.811 Base-Backbone interact. energy: -1.014 local terms energy: -81.719882 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -194.646544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.646544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.646544 (E_RNA) where: Base-Base interactions energy: -105.496 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.756 local terms energy: -88.394326 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -136.290221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.290221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.290221 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.451 local terms energy: -69.895288 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -117.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.389959 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -49.810 Base-Backbone interact. energy: -0.001 local terms energy: -67.579226 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -121.393035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.393035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.393035 (E_RNA) where: Base-Base interactions energy: -57.168 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.114 local terms energy: -64.110563 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -92.599282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.599282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.599282 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.223 local terms energy: -53.242258 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -90.627986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.627986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.627986 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -29.300 Base-Backbone interact. energy: 0.950 local terms energy: -49.516396 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: 2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -101.887495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.887495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.887495 (E_RNA) where: Base-Base interactions energy: -49.048 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.102 local terms energy: -52.737525 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -95.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.692199 (E_RNA) where: Base-Base interactions energy: -39.793 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.004 local terms energy: -55.895039 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -254.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.496998 (E_RNA) where: Base-Base interactions energy: -166.825 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.034 local terms energy: -87.638800 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -216.112386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.112386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.112386 (E_RNA) where: Base-Base interactions energy: -137.016 where: short stacking energy: -70.554 Base-Backbone interact. energy: 0.179 local terms energy: -79.275665 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -191.287540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.287540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.287540 (E_RNA) where: Base-Base interactions energy: -104.433 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.019 local terms energy: -86.835582 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -21.682 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -123.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.707955 (E_RNA) where: Base-Base interactions energy: -58.569 where: short stacking energy: -49.952 Base-Backbone interact. energy: -0.664 local terms energy: -64.475002 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -5.687 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -109.187561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.187561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.187561 (E_RNA) where: Base-Base interactions energy: -45.288 where: short stacking energy: -45.288 Base-Backbone interact. energy: 0.574 local terms energy: -64.473045 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -8.235 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -106.859489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.859489 (E_RNA) where: Base-Base interactions energy: -40.500 where: short stacking energy: -36.348 Base-Backbone interact. energy: -0.254 local terms energy: -66.104938 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -10.284 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -100.505782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505782 (E_RNA) where: Base-Base interactions energy: -41.012 where: short stacking energy: -40.219 Base-Backbone interact. energy: 0.512 local terms energy: -60.005466 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -98.396296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.396296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.396296 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -29.632 Base-Backbone interact. energy: 0.307 local terms energy: -60.988952 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -1.323 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -87.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.939255 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -21.898 Base-Backbone interact. energy: -0.351 local terms energy: -64.453252 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -84.906695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.906695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.906695 (E_RNA) where: Base-Base interactions energy: -30.792 where: short stacking energy: -29.715 Base-Backbone interact. energy: 2.297 local terms energy: -56.412002 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -246.507828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.507828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.507828 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.201 local terms energy: -83.606486 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -204.012081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.012081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.012081 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.585 local terms energy: -80.651647 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -179.718755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.718755 (E_RNA) where: Base-Base interactions energy: -105.172 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.320 local terms energy: -74.226088 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -128.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.396390 (E_RNA) where: Base-Base interactions energy: -59.765 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.805 local terms energy: -67.825811 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -112.907822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907822 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -36.730 Base-Backbone interact. energy: -0.773 local terms energy: -68.043973 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -6.849 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -111.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.086583 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.029 local terms energy: -62.977553 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -94.154334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.154334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.154334 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -32.948 Base-Backbone interact. energy: -0.744 local terms energy: -59.164920 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -4.527 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -99.568256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.568256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.568256 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.041 local terms energy: -53.876927 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -0.371 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -91.067087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.067087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.067087 (E_RNA) where: Base-Base interactions energy: -28.042 where: short stacking energy: -26.821 Base-Backbone interact. energy: -1.170 local terms energy: -61.855828 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -6.102 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -82.863572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.863572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.863572 (E_RNA) where: Base-Base interactions energy: -29.995 where: short stacking energy: -27.292 Base-Backbone interact. energy: -0.192 local terms energy: -52.677075 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -250.294909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.294909 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.027 local terms energy: -89.306632 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -213.859988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.859988 (E_RNA) where: Base-Base interactions energy: -132.172 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.772 local terms energy: -80.916197 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -183.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.257254 (E_RNA) where: Base-Base interactions energy: -104.794 where: short stacking energy: -64.211 Base-Backbone interact. energy: -1.761 local terms energy: -76.702230 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -111.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113640 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.063 local terms energy: -64.299678 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -109.990407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.990407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.990407 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -33.459 Base-Backbone interact. energy: -1.242 local terms energy: -62.448091 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -3.027 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -109.654904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.654904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654904 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -46.998 Base-Backbone interact. energy: -0.167 local terms energy: -60.809614 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -110.674824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.674824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.674824 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.763 local terms energy: -59.607202 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -94.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.595763 (E_RNA) where: Base-Base interactions energy: -29.215 where: short stacking energy: -28.885 Base-Backbone interact. energy: 0.529 local terms energy: -65.909912 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -89.212438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.212438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.212438 (E_RNA) where: Base-Base interactions energy: -31.609 where: short stacking energy: -27.782 Base-Backbone interact. energy: -0.082 local terms energy: -57.521282 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -6.845 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -81.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.181271 (E_RNA) where: Base-Base interactions energy: -27.274 where: short stacking energy: -27.474 Base-Backbone interact. energy: -1.038 local terms energy: -52.869274 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -246.005686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.005686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.005686 (E_RNA) where: Base-Base interactions energy: -158.796 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.109 local terms energy: -87.100605 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -214.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.479889 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.028 local terms energy: -86.600158 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -194.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.561556 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.102 local terms energy: -82.526863 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -162.515020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.515020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515020 (E_RNA) where: Base-Base interactions energy: -93.225 where: short stacking energy: -58.156 Base-Backbone interact. energy: -1.096 local terms energy: -68.193963 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -116.774986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774986 (E_RNA) where: Base-Base interactions energy: -47.176 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.230 local terms energy: -69.369052 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -11.753 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -107.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.952442 (E_RNA) where: Base-Base interactions energy: -34.948 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.812 local terms energy: -72.192434 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -95.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501043 (E_RNA) where: Base-Base interactions energy: -38.792 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.127 local terms energy: -56.582355 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -100.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.097044 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.050 local terms energy: -58.099963 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -3.066 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -86.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677624 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -33.132 Base-Backbone interact. energy: 0.784 local terms energy: -53.889913 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -82.385324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.385324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.385324 (E_RNA) where: Base-Base interactions energy: -30.007 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.131 local terms energy: -52.247887 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -238.967797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.967797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.967797 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -69.765 Base-Backbone interact. energy: -0.159 local terms energy: -85.788946 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -206.245279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.245279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.245279 (E_RNA) where: Base-Base interactions energy: -122.715 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.197 local terms energy: -83.333186 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -198.131934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131934 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.419 local terms energy: -79.260514 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -161.392729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.392729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.392729 (E_RNA) where: Base-Base interactions energy: -95.252 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.312 local terms energy: -65.828814 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -16.953 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -112.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461684 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.317 local terms energy: -60.356596 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -113.476175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.476175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.476175 (E_RNA) where: Base-Base interactions energy: -45.436 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.489 local terms energy: -67.550866 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -100.817950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.817950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.817950 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -29.622 Base-Backbone interact. energy: -1.055 local terms energy: -61.522021 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -94.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.924054 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.506 local terms energy: -48.229790 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -5.617 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -96.696954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.696954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.696954 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -36.139 Base-Backbone interact. energy: 0.153 local terms energy: -60.721120 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -84.531306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.531306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.531306 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.237 local terms energy: -55.500203 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -248.045959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.045959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.045959 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.091 local terms energy: -90.416624 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -190.802135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.802135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.802135 (E_RNA) where: Base-Base interactions energy: -108.098 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.030 local terms energy: -82.674371 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -192.580349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.580349 (E_RNA) where: Base-Base interactions energy: -115.330 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.196 local terms energy: -77.054482 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -20.882 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -126.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.030942 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.424 local terms energy: -53.071236 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -5.652 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: 201 Temperature: 1.100000 Total energy: -103.339434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.339434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.339434 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -39.063 Base-Backbone interact. energy: -0.347 local terms energy: -63.929383 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -119.774912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.774912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.774912 (E_RNA) where: Base-Base interactions energy: -50.806 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.131 local terms energy: -68.838056 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -94.804634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.804634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.804634 (E_RNA) where: Base-Base interactions energy: -36.718 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.042 local terms energy: -58.044823 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -93.823768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.823768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.823768 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.244 local terms energy: -61.223916 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -6.816 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -91.947975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.947975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.947975 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.016 local terms energy: -57.908861 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -85.186988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.186988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.186988 (E_RNA) where: Base-Base interactions energy: -32.608 where: short stacking energy: -21.464 Base-Backbone interact. energy: -0.171 local terms energy: -52.408013 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -5.131 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -235.396336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396336 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.590 local terms energy: -83.924127 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -188.051607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.051607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.051607 (E_RNA) where: Base-Base interactions energy: -109.899 where: short stacking energy: -62.197 Base-Backbone interact. energy: -1.288 local terms energy: -76.864171 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -14.188 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -189.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478685 (E_RNA) where: Base-Base interactions energy: -119.557 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.040 local terms energy: -69.881221 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -119.843117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.843117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.843117 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.317 local terms energy: -67.009176 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -121.299730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.299730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.299730 (E_RNA) where: Base-Base interactions energy: -55.496 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.180 local terms energy: -65.623994 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -108.165885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.165885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.165885 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.113 local terms energy: -63.887419 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -105.788284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.788284 (E_RNA) where: Base-Base interactions energy: -41.448 where: short stacking energy: -41.448 Base-Backbone interact. energy: -1.090 local terms energy: -63.250847 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -87.955379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.955379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.955379 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -30.028 Base-Backbone interact. energy: -0.164 local terms energy: -53.293080 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -86.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.567170 (E_RNA) where: Base-Base interactions energy: -27.541 where: short stacking energy: -27.389 Base-Backbone interact. energy: 0.076 local terms energy: -59.102452 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -82.972932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.972932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.972932 (E_RNA) where: Base-Base interactions energy: -31.407 where: short stacking energy: -30.267 Base-Backbone interact. energy: -1.615 local terms energy: -49.950746 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -246.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.709523 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.405 local terms energy: -86.827881 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -198.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457281 (E_RNA) where: Base-Base interactions energy: -117.315 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.288 local terms energy: -80.853794 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -186.649516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.649516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.649516 (E_RNA) where: Base-Base interactions energy: -111.770 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.241 local terms energy: -74.638743 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -132.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.491267 (E_RNA) where: Base-Base interactions energy: -63.332 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.052 local terms energy: -69.107453 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -125.912568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.912568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.912568 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.322 local terms energy: -69.690734 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -100.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.123079 (E_RNA) where: Base-Base interactions energy: -39.711 where: short stacking energy: -39.099 Base-Backbone interact. energy: 0.984 local terms energy: -61.395509 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -92.536962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.536962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.536962 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.026 local terms energy: -65.783471 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -107.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005813 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.874 local terms energy: -55.566478 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -90.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.023082 (E_RNA) where: Base-Base interactions energy: -31.968 where: short stacking energy: -25.017 Base-Backbone interact. energy: -0.056 local terms energy: -57.999176 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -76.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.998670 (E_RNA) where: Base-Base interactions energy: -21.014 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.329 local terms energy: -55.656234 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -236.497913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.497913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497913 (E_RNA) where: Base-Base interactions energy: -149.680 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.186 local terms energy: -86.631607 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.245 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: 204 Temperature: 0.950000 Total energy: -210.687380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.687380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.687380 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -73.217 Base-Backbone interact. energy: -1.671 local terms energy: -75.986027 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -192.501967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.501967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.501967 (E_RNA) where: Base-Base interactions energy: -118.141 where: short stacking energy: -60.387 Base-Backbone interact. energy: -0.101 local terms energy: -74.259629 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -118.640028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.640028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.640028 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.229 local terms energy: -64.008434 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -103.833734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.833734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833734 (E_RNA) where: Base-Base interactions energy: -34.610 where: short stacking energy: -34.610 Base-Backbone interact. energy: -0.489 local terms energy: -68.735293 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -108.919004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.919004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.919004 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.159 local terms energy: -64.650089 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -106.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.393543 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -41.140 Base-Backbone interact. energy: -0.077 local terms energy: -65.175834 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -98.618869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.618869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.618869 (E_RNA) where: Base-Base interactions energy: -48.282 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.077 local terms energy: -50.259450 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -4.834 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: 204 Temperature: 1.300000 Total energy: -85.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.529973 (E_RNA) where: Base-Base interactions energy: -30.750 where: short stacking energy: -26.251 Base-Backbone interact. energy: -0.687 local terms energy: -54.093200 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -79.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.981399 (E_RNA) where: Base-Base interactions energy: -29.604 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.385 local terms energy: -49.992598 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -253.947668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.947668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.947668 (E_RNA) where: Base-Base interactions energy: -165.567 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.023 local terms energy: -88.357819 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -213.192882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.192882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.192882 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.697 local terms energy: -85.644906 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -192.046555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.046555 (E_RNA) where: Base-Base interactions energy: -111.866 where: short stacking energy: -56.028 Base-Backbone interact. energy: -1.518 local terms energy: -78.662549 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -15.074 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -139.762178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.762178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.762178 (E_RNA) where: Base-Base interactions energy: -61.351 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.106 local terms energy: -78.305820 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -15.017 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: 205 Temperature: 1.100000 Total energy: -125.265885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.265885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.265885 (E_RNA) where: Base-Base interactions energy: -56.232 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.071 local terms energy: -68.962582 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -116.380620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.380620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.380620 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -41.894 Base-Backbone interact. energy: 0.751 local terms energy: -71.382813 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -13.016 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: 205 Temperature: 1.200000 Total energy: -100.887284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.887284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.887284 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.024 local terms energy: -57.625505 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -101.008474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.008474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.008474 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.359 local terms energy: -58.055048 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -84.053875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.053875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.053875 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -20.849 Base-Backbone interact. energy: -0.408 local terms energy: -52.032238 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -83.023680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.023680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.023680 (E_RNA) where: Base-Base interactions energy: -31.597 where: short stacking energy: -29.774 Base-Backbone interact. energy: 2.863 local terms energy: -54.289287 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -252.874783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.874783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.874783 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.016 local terms energy: -87.605097 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -25.541 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -204.887418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.887418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.887418 (E_RNA) where: Base-Base interactions energy: -130.863 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.019 local terms energy: -74.005681 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -182.556000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.556000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.556000 (E_RNA) where: Base-Base interactions energy: -109.778 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.182 local terms energy: -72.595251 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -147.288739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.288739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.288739 (E_RNA) where: Base-Base interactions energy: -75.027 where: short stacking energy: -63.147 Base-Backbone interact. energy: -0.090 local terms energy: -72.172447 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -114.580293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.580293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.580293 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -48.634 Base-Backbone interact. energy: 0.794 local terms energy: -59.787858 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -118.477982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.477982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.477982 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.156 local terms energy: -72.150113 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -9.806 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -95.691035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.691035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.691035 (E_RNA) where: Base-Base interactions energy: -29.605 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.116 local terms energy: -65.969902 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -5.450 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -90.619010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619010 (E_RNA) where: Base-Base interactions energy: -32.329 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.558 local terms energy: -58.848841 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -83.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.155769 (E_RNA) where: Base-Base interactions energy: -23.794 where: short stacking energy: -23.794 Base-Backbone interact. energy: -0.283 local terms energy: -59.079312 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -81.045004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.045004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.045004 (E_RNA) where: Base-Base interactions energy: -31.989 where: short stacking energy: -18.138 Base-Backbone interact. energy: -0.387 local terms energy: -48.668795 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -250.619370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619370 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.012 local terms energy: -91.241208 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -216.375766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.375766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.375766 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -72.263 Base-Backbone interact. energy: -1.014 local terms energy: -82.700603 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -22.807 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -184.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462993 (E_RNA) where: Base-Base interactions energy: -109.641 where: short stacking energy: -65.559 Base-Backbone interact. energy: 1.904 local terms energy: -76.726320 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -169.698547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.698547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.698547 (E_RNA) where: Base-Base interactions energy: -88.583 where: short stacking energy: -62.443 Base-Backbone interact. energy: -1.438 local terms energy: -79.677592 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -114.754299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.754299 (E_RNA) where: Base-Base interactions energy: -46.214 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.019 local terms energy: -68.521371 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -10.858 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -115.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.118306 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -40.419 Base-Backbone interact. energy: -1.597 local terms energy: -64.819124 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -96.881432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.881432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.881432 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.180 local terms energy: -54.029317 where: bonds (distance) C4'-P energy: -6.146 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -95.434298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.434298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.434298 (E_RNA) where: Base-Base interactions energy: -34.466 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.154 local terms energy: -60.813426 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -90.834747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.834747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.834747 (E_RNA) where: Base-Base interactions energy: -33.429 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.050 local terms energy: -57.356121 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -78.648090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.648090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.648090 (E_RNA) where: Base-Base interactions energy: -21.670 where: short stacking energy: -14.824 Base-Backbone interact. energy: -0.920 local terms energy: -56.058393 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -248.662019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662019 (E_RNA) where: Base-Base interactions energy: -160.981 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.363 local terms energy: -87.318407 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -220.488272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.488272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488272 (E_RNA) where: Base-Base interactions energy: -127.401 where: short stacking energy: -72.025 Base-Backbone interact. energy: -0.008 local terms energy: -93.079699 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -182.397594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.397594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.397594 (E_RNA) where: Base-Base interactions energy: -102.545 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.089 local terms energy: -79.764235 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.672 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -158.648968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.648968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.648968 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.360 local terms energy: -64.732295 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -121.659549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.659549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.659549 (E_RNA) where: Base-Base interactions energy: -48.674 where: short stacking energy: -46.674 Base-Backbone interact. energy: -0.108 local terms energy: -72.877087 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -9.938 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: 208 Temperature: 1.150000 Total energy: -105.776133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776133 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -40.754 Base-Backbone interact. energy: -0.116 local terms energy: -64.905949 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -96.028939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.028939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.028939 (E_RNA) where: Base-Base interactions energy: -26.704 where: short stacking energy: -20.918 Base-Backbone interact. energy: -0.245 local terms energy: -69.079369 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -7.823 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -91.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.256669 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.306 local terms energy: -60.296793 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -89.139126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.139126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.139126 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -24.187 Base-Backbone interact. energy: 0.573 local terms energy: -50.313730 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -75.254522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.254522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.254522 (E_RNA) where: Base-Base interactions energy: -27.122 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.520 local terms energy: -47.612597 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -2.167 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -240.862810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.862810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.862810 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.032 local terms energy: -84.626779 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -212.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464244 (E_RNA) where: Base-Base interactions energy: -124.289 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.386 local terms energy: -87.789391 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -198.326995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.326995 (E_RNA) where: Base-Base interactions energy: -116.715 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.001 local terms energy: -81.611358 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -119.776195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.776195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.776195 (E_RNA) where: Base-Base interactions energy: -59.313 where: short stacking energy: -36.114 Base-Backbone interact. energy: -0.915 local terms energy: -59.547954 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -118.134735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134735 (E_RNA) where: Base-Base interactions energy: -50.615 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.406 local terms energy: -67.113851 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.187 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -120.119505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.119505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.119505 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.232 local terms energy: -58.478258 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -99.665663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.665663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.665663 (E_RNA) where: Base-Base interactions energy: -38.489 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.263 local terms energy: -60.913567 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -97.641048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641048 (E_RNA) where: Base-Base interactions energy: -35.326 where: short stacking energy: -29.396 Base-Backbone interact. energy: -0.130 local terms energy: -62.184512 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -83.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.351054 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.079 local terms energy: -51.452297 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -87.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.771260 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -22.641 Base-Backbone interact. energy: -0.109 local terms energy: -53.521807 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -5.229 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -242.518633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.518633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.518633 (E_RNA) where: Base-Base interactions energy: -149.711 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.371 local terms energy: -92.436297 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -23.100 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -211.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995173 (E_RNA) where: Base-Base interactions energy: -123.074 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.650 local terms energy: -88.270926 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -198.429683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.429683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.429683 (E_RNA) where: Base-Base interactions energy: -127.114 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.003 local terms energy: -71.312211 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -22.331 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -128.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.038149 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.105 local terms energy: -68.378550 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -8.213 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -120.539464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.539464 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -43.352 Base-Backbone interact. energy: 1.348 local terms energy: -70.476977 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -106.470511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.470511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.470511 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.118 local terms energy: -63.935199 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -106.592657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.592657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.592657 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.046 local terms energy: -62.041467 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -94.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.230126 (E_RNA) where: Base-Base interactions energy: -37.397 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.997 local terms energy: -55.836222 where: bonds (distance) C4'-P energy: -6.402 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -8.404 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -98.535530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.535530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535530 (E_RNA) where: Base-Base interactions energy: -42.462 where: short stacking energy: -32.833 Base-Backbone interact. energy: 0.276 local terms energy: -56.349075 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -77.860908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.860908 (E_RNA) where: Base-Base interactions energy: -29.858 where: short stacking energy: -23.841 Base-Backbone interact. energy: -0.726 local terms energy: -47.277351 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: 0.370 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -245.792624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.792624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.792624 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.064 local terms energy: -92.236496 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -223.616199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.616199 (E_RNA) where: Base-Base interactions energy: -131.684 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.016 local terms energy: -91.916401 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -182.680736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.680736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.680736 (E_RNA) where: Base-Base interactions energy: -106.764 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.093 local terms energy: -75.823752 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -16.230 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: 211 Temperature: 1.050000 Total energy: -112.119176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.119176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.119176 (E_RNA) where: Base-Base interactions energy: -52.030 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.769 local terms energy: -59.320812 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -10.365 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -116.859966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.859966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.859966 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -49.687 Base-Backbone interact. energy: -0.149 local terms energy: -64.194768 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.408 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -117.448503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.448503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.448503 (E_RNA) where: Base-Base interactions energy: -45.590 where: short stacking energy: -42.733 Base-Backbone interact. energy: -0.145 local terms energy: -71.712964 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -104.190697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190697 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -37.073 Base-Backbone interact. energy: -1.415 local terms energy: -65.703104 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -7.337 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: 211 Temperature: 1.250000 Total energy: -87.907083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.907083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.907083 (E_RNA) where: Base-Base interactions energy: -27.930 where: short stacking energy: -23.886 Base-Backbone interact. energy: 1.134 local terms energy: -61.111653 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -83.123141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.123141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.123141 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -26.530 Base-Backbone interact. energy: -0.197 local terms energy: -49.714755 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -87.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.688476 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.543 local terms energy: -53.338259 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -254.382804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.382804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.382804 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.061 local terms energy: -93.616284 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -221.571204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.571204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.571204 (E_RNA) where: Base-Base interactions energy: -135.543 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.623 local terms energy: -85.405150 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -186.104960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.104960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.104960 (E_RNA) where: Base-Base interactions energy: -110.240 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.009 local terms energy: -75.856737 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -19.505 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: 212 Temperature: 1.050000 Total energy: -135.465970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.465970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.465970 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -58.370 Base-Backbone interact. energy: -0.000 local terms energy: -77.095614 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -113.208878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.208878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.208878 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.407 local terms energy: -68.350810 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -11.280 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -103.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.962537 (E_RNA) where: Base-Base interactions energy: -38.915 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.316 local terms energy: -64.730691 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -94.883169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.883169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.883169 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.238 local terms energy: -61.824434 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -122.842831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.842831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.842831 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -28.858 Base-Backbone interact. energy: -2.662 local terms energy: -62.555995 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -87.789326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.789326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.789326 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.374 local terms energy: -52.232623 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -2.817 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -84.058293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.058293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.058293 (E_RNA) where: Base-Base interactions energy: -24.730 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.275 local terms energy: -59.053621 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -229.988741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.988741 (E_RNA) where: Base-Base interactions energy: -143.043 where: short stacking energy: -70.143 Base-Backbone interact. energy: -0.000 local terms energy: -86.945682 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -222.489424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.489424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489424 (E_RNA) where: Base-Base interactions energy: -137.875 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.882 local terms energy: -83.732998 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -27.082 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -195.133731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.133731 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.244 local terms energy: -75.873771 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -118.175726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.175726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.175726 (E_RNA) where: Base-Base interactions energy: -56.838 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.607 local terms energy: -60.730786 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -5.983 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -132.903643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903643 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -27.762 Base-Backbone interact. energy: -0.660 local terms energy: -64.026953 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -110.383758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.383758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.383758 (E_RNA) where: Base-Base interactions energy: -44.359 where: short stacking energy: -26.425 Base-Backbone interact. energy: 0.219 local terms energy: -66.243624 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -97.438230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.438230 (E_RNA) where: Base-Base interactions energy: -30.131 where: short stacking energy: -30.131 Base-Backbone interact. energy: 0.765 local terms energy: -68.071639 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -0.688 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -100.289121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.289121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289121 (E_RNA) where: Base-Base interactions energy: -38.155 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.044 local terms energy: -62.089745 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -10.192 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -91.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.218119 (E_RNA) where: Base-Base interactions energy: -41.761 where: short stacking energy: -31.387 Base-Backbone interact. energy: -1.263 local terms energy: -48.194510 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -1.659 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -82.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815887 (E_RNA) where: Base-Base interactions energy: -29.940 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.106 local terms energy: -52.769016 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -251.991755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.991755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.991755 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.008 local terms energy: -91.006119 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -226.419977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.419977 (E_RNA) where: Base-Base interactions energy: -128.306 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.006 local terms energy: -98.108886 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -26.420 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -190.258511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.258511 (E_RNA) where: Base-Base interactions energy: -111.491 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.828 local terms energy: -77.939861 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -14.580 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -119.830801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.830801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.830801 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.000 local terms energy: -67.867371 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -125.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.993112 (E_RNA) where: Base-Base interactions energy: -58.599 where: short stacking energy: -41.537 Base-Backbone interact. energy: 0.033 local terms energy: -67.427639 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -11.690 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -92.675570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.675570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.675570 (E_RNA) where: Base-Base interactions energy: -33.716 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.214 local terms energy: -58.745307 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -101.511700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.511700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.511700 (E_RNA) where: Base-Base interactions energy: -48.060 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.111 local terms energy: -53.340120 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -3.680 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -95.602840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.602840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.602840 (E_RNA) where: Base-Base interactions energy: -39.163 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.328 local terms energy: -56.111916 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -87.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121555 (E_RNA) where: Base-Base interactions energy: -30.030 where: short stacking energy: -29.812 Base-Backbone interact. energy: -0.093 local terms energy: -56.998127 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -79.375881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.375881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.375881 (E_RNA) where: Base-Base interactions energy: -22.532 where: short stacking energy: -16.542 Base-Backbone interact. energy: 0.796 local terms energy: -57.640499 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -0.341 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -237.817691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.817691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.817691 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.006 local terms energy: -88.152100 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -204.862164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.862164 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -56.696 Base-Backbone interact. energy: -1.324 local terms energy: -75.639092 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -222.173955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.173955 (E_RNA) where: Base-Base interactions energy: -135.471 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.628 local terms energy: -86.075669 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -112.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.337971 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.095 local terms energy: -69.277561 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -9.184 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -107.817919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.817919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.817919 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.201 local terms energy: -66.949115 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -102.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.886129 (E_RNA) where: Base-Base interactions energy: -41.612 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.175 local terms energy: -61.098644 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -109.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.870034 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.139 local terms energy: -62.513222 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -91.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.873442 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -32.202 Base-Backbone interact. energy: -0.049 local terms energy: -54.729606 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -86.411423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.411423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.411423 (E_RNA) where: Base-Base interactions energy: -39.838 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.078 local terms energy: -46.494903 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -79.019988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.019988 (E_RNA) where: Base-Base interactions energy: -26.239 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.031 local terms energy: -52.750060 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -249.186567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.186567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.186567 (E_RNA) where: Base-Base interactions energy: -158.342 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.003 local terms energy: -90.840976 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -198.977348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.977348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.977348 (E_RNA) where: Base-Base interactions energy: -120.314 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.005 local terms energy: -78.658627 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -209.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.339591 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.002 local terms energy: -87.274090 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.535 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -126.247438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.247438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.247438 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.665 local terms energy: -79.926578 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -106.127951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.127951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.127951 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.096 local terms energy: -62.842869 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -112.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.616802 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -42.919 Base-Backbone interact. energy: -0.062 local terms energy: -69.543825 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -7.848 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -101.525893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.525893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525893 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -38.249 Base-Backbone interact. energy: 1.428 local terms energy: -64.704674 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -99.324904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.324904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.324904 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -36.743 Base-Backbone interact. energy: -0.059 local terms energy: -56.049598 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -91.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.990540 (E_RNA) where: Base-Base interactions energy: -26.534 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.455 local terms energy: -65.001595 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -85.574657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.574657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.574657 (E_RNA) where: Base-Base interactions energy: -29.068 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.425 local terms energy: -56.081675 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -248.342985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.342985 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.715 local terms energy: -81.169449 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -222.382339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.382339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.382339 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -70.181 Base-Backbone interact. energy: -2.126 local terms energy: -89.569973 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -201.846298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.846298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.846298 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.468 local terms energy: -85.513591 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -20.462 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -139.357681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.357681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.357681 (E_RNA) where: Base-Base interactions energy: -57.428 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.769 local terms energy: -81.161257 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -17.643 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -107.309212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.309212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.309212 (E_RNA) where: Base-Base interactions energy: -49.183 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.029 local terms energy: -58.097781 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -120.478843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.478843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.478843 (E_RNA) where: Base-Base interactions energy: -71.722 where: short stacking energy: -45.616 Base-Backbone interact. energy: 0.643 local terms energy: -49.398943 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -89.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.433505 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -32.064 Base-Backbone interact. energy: -0.636 local terms energy: -56.092595 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -92.956517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.956517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.956517 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -32.955 Base-Backbone interact. energy: 0.130 local terms energy: -60.131626 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -84.996628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.996628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.996628 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.170 local terms energy: -49.114394 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -2.411 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -88.470460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.470460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.470460 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -15.101 Base-Backbone interact. energy: -0.337 local terms energy: -50.291313 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -255.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.170012 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.638 local terms energy: -88.258001 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -217.584649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.584649 (E_RNA) where: Base-Base interactions energy: -128.317 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.803 local terms energy: -88.465291 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -20.043 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -189.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.220676 (E_RNA) where: Base-Base interactions energy: -112.811 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.191 local terms energy: -76.218866 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -116.642233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.642233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.642233 (E_RNA) where: Base-Base interactions energy: -50.533 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.067 local terms energy: -66.042109 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -108.320266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.320266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.320266 (E_RNA) where: Base-Base interactions energy: -45.577 where: short stacking energy: -45.577 Base-Backbone interact. energy: -1.124 local terms energy: -61.619555 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -4.111 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -109.063496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.063496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.063496 (E_RNA) where: Base-Base interactions energy: -34.082 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.036 local terms energy: -74.945329 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -8.982 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -107.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.740833 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -38.101 Base-Backbone interact. energy: -0.058 local terms energy: -57.496641 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -97.942008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.942008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.942008 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -40.877 Base-Backbone interact. energy: 0.110 local terms energy: -57.174671 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -5.261 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -91.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.042752 (E_RNA) where: Base-Base interactions energy: -35.346 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.141 local terms energy: -55.556072 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -76.854481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.854481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.854481 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -23.838 Base-Backbone interact. energy: 2.250 local terms energy: -46.284291 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -235.288606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.288606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.288606 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.513 local terms energy: -84.199852 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -223.244535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.244535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.244535 (E_RNA) where: Base-Base interactions energy: -130.069 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.009 local terms energy: -93.165866 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -192.141549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.141549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.141549 (E_RNA) where: Base-Base interactions energy: -115.180 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.015 local terms energy: -76.946738 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -143.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.824617 (E_RNA) where: Base-Base interactions energy: -68.003 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.001 local terms energy: -75.821214 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -101.879296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.879296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.879296 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.650 local terms energy: -61.054125 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -116.299404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.299404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.299404 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -40.097 Base-Backbone interact. energy: -0.104 local terms energy: -62.172741 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -96.242079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242079 (E_RNA) where: Base-Base interactions energy: -38.834 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.026 local terms energy: -57.382077 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -2.576 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -94.397114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397114 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.178 local terms energy: -57.876159 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.482 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -85.427768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.427768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.427768 (E_RNA) where: Base-Base interactions energy: -33.282 where: short stacking energy: -27.201 Base-Backbone interact. energy: -0.970 local terms energy: -51.175145 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -80.183737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.183737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.183737 (E_RNA) where: Base-Base interactions energy: -45.901 where: short stacking energy: -20.586 Base-Backbone interact. energy: 0.765 local terms energy: -35.047571 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -2.163 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -221.907158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.907158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.907158 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -69.057 Base-Backbone interact. energy: 0.483 local terms energy: -90.629489 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -22.305 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: 220 Temperature: 0.950000 Total energy: -235.528620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.528620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.528620 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -73.956 Base-Backbone interact. energy: -0.432 local terms energy: -84.531104 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -185.331789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.331789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.331789 (E_RNA) where: Base-Base interactions energy: -112.592 where: short stacking energy: -66.466 Base-Backbone interact. energy: -0.033 local terms energy: -72.706747 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -128.114254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.114254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.114254 (E_RNA) where: Base-Base interactions energy: -57.724 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.124 local terms energy: -70.266779 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -117.234264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234264 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.196 local terms energy: -67.890289 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -11.644 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -113.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.903733 (E_RNA) where: Base-Base interactions energy: -52.888 where: short stacking energy: -52.888 Base-Backbone interact. energy: -0.206 local terms energy: -60.809820 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -101.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.263432 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.059 local terms energy: -60.507634 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -84.789079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.789079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.789079 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -22.409 Base-Backbone interact. energy: 0.104 local terms energy: -55.131729 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -86.618022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.618022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.618022 (E_RNA) where: Base-Base interactions energy: -31.437 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.083 local terms energy: -55.098548 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -1.945 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -85.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.894865 (E_RNA) where: Base-Base interactions energy: -32.963 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.513 local terms energy: -52.419498 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -219.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.994751 (E_RNA) where: Base-Base interactions energy: -133.722 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.005 local terms energy: -86.267106 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -237.555551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.555551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.555551 (E_RNA) where: Base-Base interactions energy: -147.794 where: short stacking energy: -72.779 Base-Backbone interact. energy: -1.486 local terms energy: -88.275659 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -188.953152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.953152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.953152 (E_RNA) where: Base-Base interactions energy: -113.921 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.395 local terms energy: -74.637025 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -120.975361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975361 (E_RNA) where: Base-Base interactions energy: -56.422 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.216 local terms energy: -64.337983 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -10.349 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -116.946923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.946923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.946923 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -44.989 Base-Backbone interact. energy: 1.003 local terms energy: -66.320547 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -104.807938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807938 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -34.114 Base-Backbone interact. energy: -0.017 local terms energy: -60.233960 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -6.021 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -95.573851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.573851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.573851 (E_RNA) where: Base-Base interactions energy: -29.660 where: short stacking energy: -28.537 Base-Backbone interact. energy: 0.029 local terms energy: -65.943584 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -102.637085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.637085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.637085 (E_RNA) where: Base-Base interactions energy: -36.607 where: short stacking energy: -36.607 Base-Backbone interact. energy: 0.882 local terms energy: -66.912480 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -93.583589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583589 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.271 local terms energy: -54.457262 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -80.046870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046870 (E_RNA) where: Base-Base interactions energy: -32.061 where: short stacking energy: -31.463 Base-Backbone interact. energy: -0.155 local terms energy: -47.830556 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -8.800 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -236.441088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.441088 (E_RNA) where: Base-Base interactions energy: -148.199 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.695 local terms energy: -87.546259 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.798 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -221.298442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.298442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.298442 (E_RNA) where: Base-Base interactions energy: -135.012 where: short stacking energy: -72.598 Base-Backbone interact. energy: -1.736 local terms energy: -84.550284 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -136.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.715501 (E_RNA) where: Base-Base interactions energy: -66.267 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.543 local terms energy: -69.905565 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -190.987102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987102 (E_RNA) where: Base-Base interactions energy: -107.274 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.661 local terms energy: -83.051791 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.535 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -118.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.659054 (E_RNA) where: Base-Base interactions energy: -58.753 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.279 local terms energy: -59.626718 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -8.862 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -96.408750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.408750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.408750 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.448 local terms energy: -62.909833 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -95.959722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959722 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.342 local terms energy: -62.830212 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -96.709718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.709718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.709718 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.063 local terms energy: -55.839701 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -8.928 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -93.974513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.974513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.974513 (E_RNA) where: Base-Base interactions energy: -29.052 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.077 local terms energy: -64.846007 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -82.311626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311626 (E_RNA) where: Base-Base interactions energy: -32.041 where: short stacking energy: -26.919 Base-Backbone interact. energy: 0.039 local terms energy: -50.309730 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -232.327698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.327698 (E_RNA) where: Base-Base interactions energy: -151.756 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.022 local terms energy: -80.550009 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -223.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.559125 (E_RNA) where: Base-Base interactions energy: -135.534 where: short stacking energy: -77.352 Base-Backbone interact. energy: -1.269 local terms energy: -86.756359 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.224 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -132.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.421256 (E_RNA) where: Base-Base interactions energy: -59.837 where: short stacking energy: -51.634 Base-Backbone interact. energy: -1.306 local terms energy: -71.278648 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -13.610 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -184.945777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.945777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.945777 (E_RNA) where: Base-Base interactions energy: -104.816 where: short stacking energy: -64.295 Base-Backbone interact. energy: -1.315 local terms energy: -78.814237 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -107.578149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578149 (E_RNA) where: Base-Base interactions energy: -42.044 where: short stacking energy: -40.902 Base-Backbone interact. energy: 0.444 local terms energy: -65.978014 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -101.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.825051 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.226 local terms energy: -58.600578 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -113.422386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.422386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.422386 (E_RNA) where: Base-Base interactions energy: -46.132 where: short stacking energy: -46.132 Base-Backbone interact. energy: -0.067 local terms energy: -67.223704 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -10.250 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -114.910744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.910744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.910744 (E_RNA) where: Base-Base interactions energy: -56.278 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.228 local terms energy: -58.404753 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -89.953354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.953354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.953354 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.183 local terms energy: -60.496087 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -1.665 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -71.520165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.520165 (E_RNA) where: Base-Base interactions energy: -20.499 where: short stacking energy: -20.100 Base-Backbone interact. energy: -0.219 local terms energy: -50.802277 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -242.858993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.858993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.858993 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.054 local terms energy: -91.596539 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -218.509512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.509512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.509512 (E_RNA) where: Base-Base interactions energy: -128.559 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.016 local terms energy: -89.934886 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -165.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.252482 (E_RNA) where: Base-Base interactions energy: -91.167 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.786 local terms energy: -73.299931 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -123.635227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.635227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.635227 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.525 local terms energy: -67.096235 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -117.434002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.434002 (E_RNA) where: Base-Base interactions energy: -47.451 where: short stacking energy: -41.400 Base-Backbone interact. energy: 0.187 local terms energy: -70.170204 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -120.304263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.304263 (E_RNA) where: Base-Base interactions energy: -46.242 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.226 local terms energy: -73.836854 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -91.847143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847143 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.084 local terms energy: -54.299222 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -88.766740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.766740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.766740 (E_RNA) where: Base-Base interactions energy: -30.865 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.082 local terms energy: -57.820247 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -84.985862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985862 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.521 local terms energy: -47.729554 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -0.317 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -90.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.501045 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.608 local terms energy: -55.374003 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -245.936915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.936915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.936915 (E_RNA) where: Base-Base interactions energy: -163.247 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.001 local terms energy: -82.689280 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -214.764117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.764117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764117 (E_RNA) where: Base-Base interactions energy: -134.332 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.293 local terms energy: -80.139158 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -14.259 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -189.861226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.861226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.861226 (E_RNA) where: Base-Base interactions energy: -113.464 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.080 local terms energy: -76.317358 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -129.034116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.034116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.034116 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.187 local terms energy: -72.654076 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -114.703573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.703573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703573 (E_RNA) where: Base-Base interactions energy: -58.427 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.246 local terms energy: -56.030218 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -115.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.893459 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.915 local terms energy: -71.966790 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -102.564143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.564143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.564143 (E_RNA) where: Base-Base interactions energy: -40.324 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.074 local terms energy: -62.165744 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -97.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.505488 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.263 local terms energy: -57.356999 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -6.958 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -91.326645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326645 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -33.403 Base-Backbone interact. energy: -0.405 local terms energy: -57.231248 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -103.039014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.039014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.039014 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.025 local terms energy: -59.190867 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -226.619244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.619244 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.158 local terms energy: -75.342852 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -16.856 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: 226 Temperature: 0.950000 Total energy: -229.782573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.782573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.782573 (E_RNA) where: Base-Base interactions energy: -143.584 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.030 local terms energy: -86.169442 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -190.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.272975 (E_RNA) where: Base-Base interactions energy: -111.633 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.150 local terms energy: -78.490546 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -115.264978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.264978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.264978 (E_RNA) where: Base-Base interactions energy: -42.556 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.033 local terms energy: -72.675798 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -124.780639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.780639 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -53.381 Base-Backbone interact. energy: -2.172 local terms energy: -66.796759 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -8.582 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -108.527300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.527300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527300 (E_RNA) where: Base-Base interactions energy: -49.100 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.325 local terms energy: -59.102386 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -7.711 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -104.458840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.458840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.458840 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.674 local terms energy: -59.959794 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -87.874177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.874177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.874177 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.531 local terms energy: -47.563486 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -92.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.199908 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -32.853 Base-Backbone interact. energy: -0.084 local terms energy: -55.526195 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -84.774556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.774556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.774556 (E_RNA) where: Base-Base interactions energy: -25.094 where: short stacking energy: -22.382 Base-Backbone interact. energy: -0.296 local terms energy: -59.384698 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -231.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.646378 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.547 local terms energy: -80.116039 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -224.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217910 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.556 local terms energy: -87.633145 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.824 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -194.484839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.484839 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.095 local terms energy: -81.335024 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -108.847416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.847416 (E_RNA) where: Base-Base interactions energy: -46.532 where: short stacking energy: -37.478 Base-Backbone interact. energy: 1.188 local terms energy: -63.503515 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -108.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.580206 (E_RNA) where: Base-Base interactions energy: -38.905 where: short stacking energy: -38.905 Base-Backbone interact. energy: -1.514 local terms energy: -68.161080 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -110.515125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.515125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.515125 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -39.807 Base-Backbone interact. energy: 0.775 local terms energy: -63.336880 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -100.768885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.768885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.768885 (E_RNA) where: Base-Base interactions energy: -39.320 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.074 local terms energy: -61.374732 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -87.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.017896 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.094 local terms energy: -50.278134 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -5.424 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -92.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.399373 (E_RNA) where: Base-Base interactions energy: -28.212 where: short stacking energy: -28.712 Base-Backbone interact. energy: -1.066 local terms energy: -63.121364 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -94.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944462 (E_RNA) where: Base-Base interactions energy: -31.062 where: short stacking energy: -23.691 Base-Backbone interact. energy: -1.252 local terms energy: -62.630237 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 1.034 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -237.078713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.078713 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -66.658 Base-Backbone interact. energy: -0.300 local terms energy: -89.723151 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -229.070031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.070031 (E_RNA) where: Base-Base interactions energy: -145.187 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.000 local terms energy: -83.883352 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -181.195454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.195454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.195454 (E_RNA) where: Base-Base interactions energy: -107.867 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.325 local terms energy: -73.003158 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -13.638 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -119.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.186030 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.202 local terms energy: -65.918607 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -7.749 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -124.595199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595199 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -53.050 Base-Backbone interact. energy: -0.340 local terms energy: -65.953538 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -105.360554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.360554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.360554 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.103 local terms energy: -67.831789 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -8.822 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -98.214153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.214153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.214153 (E_RNA) where: Base-Base interactions energy: -41.148 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.244 local terms energy: -56.821814 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -91.307244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.307244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.307244 (E_RNA) where: Base-Base interactions energy: -37.406 where: short stacking energy: -36.376 Base-Backbone interact. energy: 1.873 local terms energy: -55.774268 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -84.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.410541 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -34.054 Base-Backbone interact. energy: 1.591 local terms energy: -51.947652 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -83.581684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.581684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.581684 (E_RNA) where: Base-Base interactions energy: -26.840 where: short stacking energy: -26.148 Base-Backbone interact. energy: 0.597 local terms energy: -57.338696 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -242.328549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328549 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.003 local terms energy: -82.787358 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -220.578303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.578303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.578303 (E_RNA) where: Base-Base interactions energy: -141.388 where: short stacking energy: -67.556 Base-Backbone interact. energy: -1.984 local terms energy: -77.206160 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -188.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.944240 (E_RNA) where: Base-Base interactions energy: -106.714 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.009 local terms energy: -82.221413 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -142.925291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925291 (E_RNA) where: Base-Base interactions energy: -64.839 where: short stacking energy: -44.259 Base-Backbone interact. energy: -0.038 local terms energy: -78.048401 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -127.535102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.535102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.535102 (E_RNA) where: Base-Base interactions energy: -54.068 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.007 local terms energy: -73.460317 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -103.025079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025079 (E_RNA) where: Base-Base interactions energy: -44.229 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.247 local terms energy: -58.548984 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -108.180992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.180992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.180992 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.036 local terms energy: -64.180586 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -88.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.645363 (E_RNA) where: Base-Base interactions energy: -37.639 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.096 local terms energy: -50.909940 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -88.504931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.504931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.504931 (E_RNA) where: Base-Base interactions energy: -32.667 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.866 local terms energy: -54.971499 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -1.757 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -85.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.100071 (E_RNA) where: Base-Base interactions energy: -25.280 where: short stacking energy: -25.280 Base-Backbone interact. energy: -0.199 local terms energy: -59.620903 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -227.859374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.859374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859374 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.053 local terms energy: -71.941192 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -233.308677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.308677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.308677 (E_RNA) where: Base-Base interactions energy: -149.829 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.316 local terms energy: -83.163220 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -180.560451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.560451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.560451 (E_RNA) where: Base-Base interactions energy: -103.088 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.318 local terms energy: -77.154333 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -173.446505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446505 (E_RNA) where: Base-Base interactions energy: -98.072 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.816 local terms energy: -74.558503 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.447 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -118.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232009 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.244 local terms energy: -70.045386 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -13.881 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -109.489938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.489938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.489938 (E_RNA) where: Base-Base interactions energy: -49.082 where: short stacking energy: -35.581 Base-Backbone interact. energy: -0.334 local terms energy: -60.074178 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -7.818 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -97.769480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.769480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.769480 (E_RNA) where: Base-Base interactions energy: -44.472 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.071 local terms energy: -53.227017 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -96.922912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.922912 (E_RNA) where: Base-Base interactions energy: -32.901 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.313 local terms energy: -63.708434 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -93.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.693390 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.039 local terms energy: -47.925726 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -0.320 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -79.204274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.204274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.204274 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.205 local terms energy: -53.940730 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -238.186437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.186437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186437 (E_RNA) where: Base-Base interactions energy: -150.245 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.804 local terms energy: -87.137777 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -229.068799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068799 (E_RNA) where: Base-Base interactions energy: -151.804 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.047 local terms energy: -77.217413 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -22.933 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -199.582307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.582307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582307 (E_RNA) where: Base-Base interactions energy: -118.904 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.046 local terms energy: -80.632223 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -229.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580670 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.008 local terms energy: -81.210641 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -21.769 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -107.073429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073429 (E_RNA) where: Base-Base interactions energy: -47.022 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.264 local terms energy: -59.786907 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -106.403431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.403431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.403431 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.004 local terms energy: -66.662353 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -105.190018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.190018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.190018 (E_RNA) where: Base-Base interactions energy: -47.043 where: short stacking energy: -47.043 Base-Backbone interact. energy: 0.011 local terms energy: -58.157951 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -6.906 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -99.091187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.091187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091187 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -36.840 Base-Backbone interact. energy: -1.408 local terms energy: -60.843296 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -2.851 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -90.946226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.946226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.946226 (E_RNA) where: Base-Base interactions energy: -29.477 where: short stacking energy: -26.004 Base-Backbone interact. energy: -0.542 local terms energy: -60.926876 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -78.378778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.378778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.378778 (E_RNA) where: Base-Base interactions energy: -22.466 where: short stacking energy: -22.082 Base-Backbone interact. energy: -0.910 local terms energy: -55.002672 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -237.091927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.091927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.091927 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.336 local terms energy: -88.813885 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -22.287 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: 232 Temperature: 0.950000 Total energy: -231.047524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047524 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -72.659 Base-Backbone interact. energy: -1.074 local terms energy: -80.885253 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -234.506200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.506200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.506200 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -67.553 Base-Backbone interact. energy: -1.613 local terms energy: -84.477370 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -179.889162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.889162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.889162 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.116 local terms energy: -79.199586 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -15.111 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -143.727662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.727662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.727662 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -42.226 Base-Backbone interact. energy: -1.256 local terms energy: -72.952219 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -11.267 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -108.362740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.362740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362740 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.105 local terms energy: -59.842707 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -8.729 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -98.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.673779 (E_RNA) where: Base-Base interactions energy: -31.704 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.010 local terms energy: -66.959959 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -92.348749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.348749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.348749 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.039 local terms energy: -59.809466 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -91.686230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.686230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.686230 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -37.621 Base-Backbone interact. energy: 0.588 local terms energy: -50.139753 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -85.474394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.474394 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.076 local terms energy: -50.113069 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -8.169 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -238.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553965 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.043 local terms energy: -87.891383 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -239.347633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.347633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.347633 (E_RNA) where: Base-Base interactions energy: -150.133 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.095 local terms energy: -89.119182 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -23.993 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -219.478772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.478772 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.025 local terms energy: -77.153949 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -182.779458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.779458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779458 (E_RNA) where: Base-Base interactions energy: -109.495 where: short stacking energy: -60.485 Base-Backbone interact. energy: -0.002 local terms energy: -73.282045 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -113.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104653 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.184 local terms energy: -71.570504 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -113.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.428765 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.005 local terms energy: -69.069261 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -14.659 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -98.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.966473 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -37.845 Base-Backbone interact. energy: -0.149 local terms energy: -60.973084 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -98.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.042826 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -32.164 Base-Backbone interact. energy: -0.954 local terms energy: -64.924563 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -86.929989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929989 (E_RNA) where: Base-Base interactions energy: -24.161 where: short stacking energy: -24.161 Base-Backbone interact. energy: -0.179 local terms energy: -62.589850 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -87.458434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458434 (E_RNA) where: Base-Base interactions energy: -29.475 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.711 local terms energy: -57.272506 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -247.250574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.250574 (E_RNA) where: Base-Base interactions energy: -159.446 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.000 local terms energy: -87.803683 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.055 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -231.441786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.441786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.441786 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.451 local terms energy: -84.968895 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -21.056 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -212.447598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.447598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.447598 (E_RNA) where: Base-Base interactions energy: -128.854 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.680 local terms energy: -82.914029 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -22.644 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: 234 Temperature: 1.050000 Total energy: -188.587520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.587520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.587520 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.015 local terms energy: -78.263532 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -19.390 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -118.127887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.127887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.127887 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.170 local terms energy: -65.137738 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -111.588439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.588439 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.140 local terms energy: -67.554774 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -97.194965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.194965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194965 (E_RNA) where: Base-Base interactions energy: -34.975 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.001 local terms energy: -62.218645 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -87.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.388065 (E_RNA) where: Base-Base interactions energy: -27.317 where: short stacking energy: -22.742 Base-Backbone interact. energy: -0.118 local terms energy: -59.953356 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 2.422 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -88.596322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.596322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.596322 (E_RNA) where: Base-Base interactions energy: -33.676 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.631 local terms energy: -54.288999 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -84.422847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.422847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.422847 (E_RNA) where: Base-Base interactions energy: -28.568 where: short stacking energy: -23.226 Base-Backbone interact. energy: -0.161 local terms energy: -55.693461 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -244.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.559427 (E_RNA) where: Base-Base interactions energy: -158.954 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.002 local terms energy: -85.604019 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -237.137099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.137099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137099 (E_RNA) where: Base-Base interactions energy: -152.377 where: short stacking energy: -70.643 Base-Backbone interact. energy: -2.042 local terms energy: -82.717918 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -208.775181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.775181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.775181 (E_RNA) where: Base-Base interactions energy: -128.000 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.132 local terms energy: -80.643313 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -18.351 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -187.097591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.097591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.097591 (E_RNA) where: Base-Base interactions energy: -110.936 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.908 local terms energy: -75.253308 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -14.512 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -117.297193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.297193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.297193 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.056 local terms energy: -70.377544 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -100.346935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.346935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346935 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -36.091 Base-Backbone interact. energy: -0.187 local terms energy: -64.069637 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -102.009128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.009128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.009128 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -32.639 Base-Backbone interact. energy: 0.061 local terms energy: -58.900151 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -91.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.537364 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -26.385 Base-Backbone interact. energy: -0.050 local terms energy: -49.382748 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -85.794599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.794599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.794599 (E_RNA) where: Base-Base interactions energy: -35.526 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.050 local terms energy: -50.218058 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -92.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.607765 (E_RNA) where: Base-Base interactions energy: -30.498 where: short stacking energy: -26.767 Base-Backbone interact. energy: -0.156 local terms energy: -61.953520 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -244.399043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.399043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399043 (E_RNA) where: Base-Base interactions energy: -154.979 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.076 local terms energy: -89.343880 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -218.617923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617923 (E_RNA) where: Base-Base interactions energy: -139.107 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.458 local terms energy: -79.052679 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -16.383 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -215.567699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567699 (E_RNA) where: Base-Base interactions energy: -129.377 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.010 local terms energy: -86.180122 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -192.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.899537 (E_RNA) where: Base-Base interactions energy: -110.740 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.013 local terms energy: -82.145921 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -111.632840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.632840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.632840 (E_RNA) where: Base-Base interactions energy: -44.017 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.096 local terms energy: -67.520190 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -116.582112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.582112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.582112 (E_RNA) where: Base-Base interactions energy: -52.606 where: short stacking energy: -52.606 Base-Backbone interact. energy: 0.748 local terms energy: -64.724061 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -105.711442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.711442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711442 (E_RNA) where: Base-Base interactions energy: -41.297 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.083 local terms energy: -64.331379 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -8.461 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -100.302314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.302314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302314 (E_RNA) where: Base-Base interactions energy: -33.499 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.122 local terms energy: -66.681481 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -98.124382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.124382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.124382 (E_RNA) where: Base-Base interactions energy: -45.182 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.053 local terms energy: -52.889041 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -80.751263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.751263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.751263 (E_RNA) where: Base-Base interactions energy: -29.064 where: short stacking energy: -29.564 Base-Backbone interact. energy: 0.817 local terms energy: -52.503776 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -249.111183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.111183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.111183 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.001 local terms energy: -91.138190 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -11.669 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: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -234.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.219078 (E_RNA) where: Base-Base interactions energy: -140.256 where: short stacking energy: -79.611 Base-Backbone interact. energy: -0.104 local terms energy: -93.858773 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.125 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -214.086278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.086278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.086278 (E_RNA) where: Base-Base interactions energy: -132.172 where: short stacking energy: -69.255 Base-Backbone interact. energy: 0.601 local terms energy: -82.515415 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -201.113962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.113962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113962 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.056 local terms energy: -77.288744 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -108.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758138 (E_RNA) where: Base-Base interactions energy: -48.259 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.147 local terms energy: -60.351974 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -127.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.999556 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.036 local terms energy: -56.883161 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -102.370683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.370683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370683 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.230 local terms energy: -68.006375 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -101.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890531 (E_RNA) where: Base-Base interactions energy: -44.936 where: short stacking energy: -39.080 Base-Backbone interact. energy: 1.124 local terms energy: -58.078900 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -86.780330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780330 (E_RNA) where: Base-Base interactions energy: -31.403 where: short stacking energy: -23.412 Base-Backbone interact. energy: 2.332 local terms energy: -57.709062 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -91.030005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.030005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.030005 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.299 local terms energy: -54.433816 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -243.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.640772 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.018 local terms energy: -90.392554 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -27.679 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -226.020169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.020169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.020169 (E_RNA) where: Base-Base interactions energy: -137.855 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.524 local terms energy: -87.640956 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -208.078870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.078870 (E_RNA) where: Base-Base interactions energy: -125.832 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.230 local terms energy: -82.017008 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -199.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302840 (E_RNA) where: Base-Base interactions energy: -115.153 where: short stacking energy: -63.088 Base-Backbone interact. energy: -1.147 local terms energy: -83.002973 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -119.162063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162063 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -50.787 Base-Backbone interact. energy: 0.619 local terms energy: -64.992420 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -12.563 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -105.984182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984182 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -31.656 Base-Backbone interact. energy: -0.116 local terms energy: -67.091225 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -4.235 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -102.777919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.777919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.777919 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.811 local terms energy: -64.436889 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -6.601 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -88.319658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.319658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.319658 (E_RNA) where: Base-Base interactions energy: -34.318 where: short stacking energy: -17.349 Base-Backbone interact. energy: -0.242 local terms energy: -53.760308 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -5.357 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -88.309861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.309861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.309861 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.094 local terms energy: -51.449728 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -87.421368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.421368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.421368 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -19.926 Base-Backbone interact. energy: -0.880 local terms energy: -47.595254 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: 3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -240.884888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.884888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.884888 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.260 local terms energy: -86.647317 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -226.213323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.213323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.213323 (E_RNA) where: Base-Base interactions energy: -137.051 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.009 local terms energy: -89.152924 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -207.589265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.589265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.589265 (E_RNA) where: Base-Base interactions energy: -118.960 where: short stacking energy: -65.266 Base-Backbone interact. energy: -1.617 local terms energy: -87.012301 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -183.047682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.047682 (E_RNA) where: Base-Base interactions energy: -99.786 where: short stacking energy: -57.894 Base-Backbone interact. energy: -0.011 local terms energy: -83.250503 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -113.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.778616 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -42.919 Base-Backbone interact. energy: -0.173 local terms energy: -67.156208 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -106.464446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.464446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.464446 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.467 local terms energy: -54.893135 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -106.935808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.935808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.935808 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.327 local terms energy: -59.676548 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -108.607658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.607658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.607658 (E_RNA) where: Base-Base interactions energy: -55.475 where: short stacking energy: -44.034 Base-Backbone interact. energy: 0.686 local terms energy: -53.818843 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -91.722391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.722391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.722391 (E_RNA) where: Base-Base interactions energy: -36.364 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.164 local terms energy: -55.193493 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -80.887527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887527 (E_RNA) where: Base-Base interactions energy: -35.097 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.190 local terms energy: -45.600650 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: 1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -239.399351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.399351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.399351 (E_RNA) where: Base-Base interactions energy: -150.929 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.874 local terms energy: -87.596421 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -222.539077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539077 (E_RNA) where: Base-Base interactions energy: -139.635 where: short stacking energy: -63.309 Base-Backbone interact. energy: -0.032 local terms energy: -82.871931 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -201.275852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.275852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.275852 (E_RNA) where: Base-Base interactions energy: -119.912 where: short stacking energy: -48.392 Base-Backbone interact. energy: 0.484 local terms energy: -81.847576 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -185.970254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970254 (E_RNA) where: Base-Base interactions energy: -107.493 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.090 local terms energy: -78.387504 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -112.082451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.082451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.082451 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.077 local terms energy: -73.459426 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -100.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.173470 (E_RNA) where: Base-Base interactions energy: -39.533 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.123 local terms energy: -60.516775 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -4.260 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -96.785321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.785321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.785321 (E_RNA) where: Base-Base interactions energy: -34.094 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.021 local terms energy: -62.669910 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -2.089 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -108.609564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.609564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609564 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -21.116 Base-Backbone interact. energy: -1.115 local terms energy: -56.804777 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -7.944 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -76.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.815021 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -19.645 Base-Backbone interact. energy: -0.089 local terms energy: -54.876516 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -90.160906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.160906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.160906 (E_RNA) where: Base-Base interactions energy: -31.446 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.381 local terms energy: -58.333418 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -2.617 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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -234.696883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696883 (E_RNA) where: Base-Base interactions energy: -151.678 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.006 local terms energy: -83.013119 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -229.407304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.407304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.407304 (E_RNA) where: Base-Base interactions energy: -140.953 where: short stacking energy: -78.231 Base-Backbone interact. energy: -1.350 local terms energy: -87.104576 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -24.161 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -216.611309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611309 (E_RNA) where: Base-Base interactions energy: -136.285 where: short stacking energy: -66.984 Base-Backbone interact. energy: 0.047 local terms energy: -80.373032 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -204.314955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.314955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.314955 (E_RNA) where: Base-Base interactions energy: -126.859 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.176 local terms energy: -77.279909 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -20.474 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -124.619584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.619584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.619584 (E_RNA) where: Base-Base interactions energy: -55.372 where: short stacking energy: -46.700 Base-Backbone interact. energy: -0.030 local terms energy: -69.216978 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -99.807503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.807503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.807503 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.189 local terms energy: -66.927930 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -102.532587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.532587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.532587 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -26.101 Base-Backbone interact. energy: -1.295 local terms energy: -66.937691 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -118.978542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.978542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.978542 (E_RNA) where: Base-Base interactions energy: -61.556 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.395 local terms energy: -57.028196 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -97.916332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916332 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -33.431 Base-Backbone interact. energy: 0.194 local terms energy: -64.050367 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -7.524 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -81.865923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.865923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.865923 (E_RNA) where: Base-Base interactions energy: -25.158 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.010 local terms energy: -56.697860 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -2.386 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -234.626956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626956 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.002 local terms energy: -89.072292 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -21.647 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: 242 Temperature: 0.950000 Total energy: -209.046236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.046236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.046236 (E_RNA) where: Base-Base interactions energy: -124.126 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.029 local terms energy: -84.891381 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -221.756825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.756825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.756825 (E_RNA) where: Base-Base interactions energy: -148.436 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.004 local terms energy: -73.317214 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.971 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -202.550933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.550933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.550933 (E_RNA) where: Base-Base interactions energy: -124.431 where: short stacking energy: -67.541 Base-Backbone interact. energy: -1.501 local terms energy: -76.618322 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -21.036 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -139.349160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.349160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.349160 (E_RNA) where: Base-Base interactions energy: -68.196 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.068 local terms energy: -71.084212 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -9.096 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -104.489387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.489387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.489387 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -40.273 Base-Backbone interact. energy: -0.073 local terms energy: -62.074203 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -8.286 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -105.630031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630031 (E_RNA) where: Base-Base interactions energy: -46.034 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.053 local terms energy: -59.543159 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -99.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137253 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.135 local terms energy: -59.753791 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -87.425662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.425662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.425662 (E_RNA) where: Base-Base interactions energy: -31.980 where: short stacking energy: -29.634 Base-Backbone interact. energy: 1.964 local terms energy: -57.409386 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -78.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.029890 (E_RNA) where: Base-Base interactions energy: -22.984 where: short stacking energy: -22.378 Base-Backbone interact. energy: -0.116 local terms energy: -54.929578 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -0.442 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -239.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.307701 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.057 local terms energy: -87.929094 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -219.285474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285474 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -66.390 Base-Backbone interact. energy: 0.368 local terms energy: -80.029618 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -205.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.297113 (E_RNA) where: Base-Base interactions energy: -128.047 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.007 local terms energy: -77.243178 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.684 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: 243 Temperature: 1.050000 Total energy: -198.809445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.809445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.809445 (E_RNA) where: Base-Base interactions energy: -124.222 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.094 local terms energy: -74.492779 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -141.753172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.753172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.753172 (E_RNA) where: Base-Base interactions energy: -75.188 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.491 local terms energy: -66.073931 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -113.607435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.607435 (E_RNA) where: Base-Base interactions energy: -51.748 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.098 local terms energy: -61.761346 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -106.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.041744 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.186 local terms energy: -60.684761 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -4.651 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: 243 Temperature: 1.250000 Total energy: -94.123209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.123209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.123209 (E_RNA) where: Base-Base interactions energy: -39.393 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.412 local terms energy: -54.317364 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -5.273 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -91.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.846131 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -36.137 Base-Backbone interact. energy: -0.195 local terms energy: -55.514213 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -4.627 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -86.328937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.328937 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -24.733 Base-Backbone interact. energy: 0.032 local terms energy: -60.790473 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -7.898 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -239.588255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.588255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.588255 (E_RNA) where: Base-Base interactions energy: -153.619 where: short stacking energy: -69.533 Base-Backbone interact. energy: 0.800 local terms energy: -86.769957 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -245.188021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.188021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.188021 (E_RNA) where: Base-Base interactions energy: -161.588 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.021 local terms energy: -83.579007 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -197.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104408 (E_RNA) where: Base-Base interactions energy: -116.660 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.158 local terms energy: -80.285700 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -191.220260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.220260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.220260 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.005 local terms energy: -80.290049 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -148.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.851763 (E_RNA) where: Base-Base interactions energy: -78.253 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.295 local terms energy: -70.303811 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -125.738736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.738736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.738736 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -39.638 Base-Backbone interact. energy: 0.738 local terms energy: -63.512721 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -10.406 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -86.206993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.206993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.206993 (E_RNA) where: Base-Base interactions energy: -29.589 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.190 local terms energy: -56.428601 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -94.130619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.130619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.130619 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.316 local terms energy: -52.769422 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -1.669 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -90.968899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.968899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.968899 (E_RNA) where: Base-Base interactions energy: -39.099 where: short stacking energy: -34.766 Base-Backbone interact. energy: 0.400 local terms energy: -52.269327 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -79.968719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.968719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.968719 (E_RNA) where: Base-Base interactions energy: -30.026 where: short stacking energy: -23.586 Base-Backbone interact. energy: 0.528 local terms energy: -50.469969 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -235.042776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042776 (E_RNA) where: Base-Base interactions energy: -147.212 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.083 local terms energy: -87.747915 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -233.796273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.796273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.796273 (E_RNA) where: Base-Base interactions energy: -152.744 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.074 local terms energy: -80.978261 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -194.788637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.788637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.788637 (E_RNA) where: Base-Base interactions energy: -111.937 where: short stacking energy: -66.977 Base-Backbone interact. energy: -0.099 local terms energy: -82.753192 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -137.985781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.985781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.985781 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -33.642 Base-Backbone interact. energy: -0.300 local terms energy: -65.891687 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.577 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -164.803446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.803446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.803446 (E_RNA) where: Base-Base interactions energy: -92.922 where: short stacking energy: -64.910 Base-Backbone interact. energy: -1.979 local terms energy: -69.902600 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -15.368 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -121.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.006202 (E_RNA) where: Base-Base interactions energy: -56.712 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.043 local terms energy: -64.251092 where: bonds (distance) C4'-P energy: -7.847 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -94.356190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.356190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.356190 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -33.038 Base-Backbone interact. energy: 3.903 local terms energy: -62.478002 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -2.616 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -94.758018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.758018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.758018 (E_RNA) where: Base-Base interactions energy: -36.670 where: short stacking energy: -29.723 Base-Backbone interact. energy: 0.574 local terms energy: -58.662788 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -89.767486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.767486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.767486 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -35.322 Base-Backbone interact. energy: -0.229 local terms energy: -50.355476 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -11.048 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -77.839408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.839408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.839408 (E_RNA) where: Base-Base interactions energy: -28.280 where: short stacking energy: -24.571 Base-Backbone interact. energy: -1.449 local terms energy: -48.109997 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -238.575135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.575135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.575135 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.732 local terms energy: -86.547249 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -223.675799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.675799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.675799 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.005 local terms energy: -79.774299 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -19.730 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: 246 Temperature: 1.000000 Total energy: -199.974522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.974522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.974522 (E_RNA) where: Base-Base interactions energy: -116.375 where: short stacking energy: -55.786 Base-Backbone interact. energy: -1.637 local terms energy: -81.962424 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -157.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.156156 (E_RNA) where: Base-Base interactions energy: -86.073 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.053 local terms energy: -71.030174 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -112.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.845619 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.738 local terms energy: -66.852786 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -6.066 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -108.242364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242364 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.117 local terms energy: -61.982868 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -102.601521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.601521 (E_RNA) where: Base-Base interactions energy: -41.904 where: short stacking energy: -41.904 Base-Backbone interact. energy: -0.279 local terms energy: -60.419125 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -5.782 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -95.132637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.132637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.132637 (E_RNA) where: Base-Base interactions energy: -31.782 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.008 local terms energy: -63.342003 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.316 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -88.962910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.962910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962910 (E_RNA) where: Base-Base interactions energy: -30.008 where: short stacking energy: -30.008 Base-Backbone interact. energy: -0.097 local terms energy: -58.857357 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -90.892414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.892414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.892414 (E_RNA) where: Base-Base interactions energy: -30.892 where: short stacking energy: -25.716 Base-Backbone interact. energy: -0.426 local terms energy: -59.573794 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -1.918 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -235.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.791228 (E_RNA) where: Base-Base interactions energy: -145.994 where: short stacking energy: -75.500 Base-Backbone interact. energy: -0.947 local terms energy: -88.849835 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -23.925 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -239.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.766148 (E_RNA) where: Base-Base interactions energy: -157.401 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.898 local terms energy: -81.467035 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -183.412877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.412877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.412877 (E_RNA) where: Base-Base interactions energy: -108.127 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.910 local terms energy: -74.376071 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -136.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.348193 (E_RNA) where: Base-Base interactions energy: -64.723 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.014 local terms energy: -71.611531 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -112.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270078 (E_RNA) where: Base-Base interactions energy: -52.821 where: short stacking energy: -46.042 Base-Backbone interact. energy: 0.782 local terms energy: -60.231791 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -103.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776267 (E_RNA) where: Base-Base interactions energy: -56.399 where: short stacking energy: -36.579 Base-Backbone interact. energy: -0.099 local terms energy: -47.278179 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -100.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161883 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.036 local terms energy: -63.987707 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -6.207 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -101.492399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.492399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.492399 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.591 local terms energy: -62.669588 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -82.129084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.129084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.129084 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -34.670 Base-Backbone interact. energy: 2.572 local terms energy: -49.543869 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -91.777364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.777364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.777364 (E_RNA) where: Base-Base interactions energy: -34.213 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.129 local terms energy: -57.435874 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.263 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -243.156669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.156669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.156669 (E_RNA) where: Base-Base interactions energy: -148.935 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.550 local terms energy: -93.671589 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -21.772 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -228.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.947163 (E_RNA) where: Base-Base interactions energy: -144.273 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.460 local terms energy: -84.213732 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -199.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.701685 (E_RNA) where: Base-Base interactions energy: -112.808 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.304 local terms energy: -86.589608 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -120.044052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044052 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -46.799 Base-Backbone interact. energy: 1.587 local terms energy: -74.832005 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -128.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365169 (E_RNA) where: Base-Base interactions energy: -59.550 where: short stacking energy: -35.329 Base-Backbone interact. energy: -0.228 local terms energy: -68.586398 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -6.247 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -107.280900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.280900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.280900 (E_RNA) where: Base-Base interactions energy: -43.426 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.119 local terms energy: -63.735089 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -105.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828554 (E_RNA) where: Base-Base interactions energy: -39.775 where: short stacking energy: -33.406 Base-Backbone interact. energy: -0.380 local terms energy: -65.674456 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -93.029394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.029394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.029394 (E_RNA) where: Base-Base interactions energy: -35.276 where: short stacking energy: -35.276 Base-Backbone interact. energy: -0.168 local terms energy: -57.586124 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -9.617 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -3.740 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -85.580216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.580216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.580216 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -29.404 Base-Backbone interact. energy: -0.169 local terms energy: -51.213953 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -2.190 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -85.098277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.098277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.098277 (E_RNA) where: Base-Base interactions energy: -33.315 where: short stacking energy: -30.882 Base-Backbone interact. energy: 2.255 local terms energy: -54.038429 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -247.946032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946032 (E_RNA) where: Base-Base interactions energy: -156.047 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.914 local terms energy: -90.984913 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -237.966215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.966215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.966215 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -73.458 Base-Backbone interact. energy: -0.222 local terms energy: -87.877707 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -180.376261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.376261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.376261 (E_RNA) where: Base-Base interactions energy: -103.470 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.754 local terms energy: -76.152413 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -129.651760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.651760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.651760 (E_RNA) where: Base-Base interactions energy: -59.802 where: short stacking energy: -56.752 Base-Backbone interact. energy: 3.234 local terms energy: -73.083018 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -112.323705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.323705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323705 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.086 local terms energy: -68.121523 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -105.204942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204942 (E_RNA) where: Base-Base interactions energy: -48.407 where: short stacking energy: -30.195 Base-Backbone interact. energy: -0.391 local terms energy: -56.407019 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -1.307 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -117.041704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.041704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.041704 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.045 local terms energy: -75.346108 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -92.054164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.054164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.054164 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -35.030 Base-Backbone interact. energy: 0.657 local terms energy: -53.911671 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -92.108749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.108749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108749 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -44.323 Base-Backbone interact. energy: -1.442 local terms energy: -44.263999 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: 1.717 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -86.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.115535 (E_RNA) where: Base-Base interactions energy: -31.555 where: short stacking energy: -29.464 Base-Backbone interact. energy: 0.622 local terms energy: -55.182528 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -231.800319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.800319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.800319 (E_RNA) where: Base-Base interactions energy: -142.162 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.893 local terms energy: -88.745493 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -234.480995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.480995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480995 (E_RNA) where: Base-Base interactions energy: -146.030 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.418 local terms energy: -88.033184 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -23.692 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -200.658482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.658482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.658482 (E_RNA) where: Base-Base interactions energy: -119.525 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.127 local terms energy: -81.005870 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -125.441797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.441797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.441797 (E_RNA) where: Base-Base interactions energy: -53.657 where: short stacking energy: -53.657 Base-Backbone interact. energy: 0.006 local terms energy: -71.790429 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -120.135732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.135732 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.230 local terms energy: -67.474332 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -101.446889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.446889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.446889 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.153 local terms energy: -63.612747 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -107.847838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847838 (E_RNA) where: Base-Base interactions energy: -42.925 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.009 local terms energy: -64.914298 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -94.503018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503018 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -39.814 Base-Backbone interact. energy: -0.040 local terms energy: -54.649103 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -1.441 tors. eta vs tors. theta energy: -5.822 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -87.335312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.335312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.335312 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -34.173 Base-Backbone interact. energy: -0.056 local terms energy: -53.106661 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -1.107 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: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -77.485651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.485651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.485651 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -27.792 Base-Backbone interact. energy: -0.095 local terms energy: -44.425974 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: 4.291 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -233.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.129756 (E_RNA) where: Base-Base interactions energy: -140.401 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.314 local terms energy: -92.414212 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -213.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.655011 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -66.157 Base-Backbone interact. energy: -2.188 local terms energy: -82.032406 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -220.478354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.478354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.478354 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.886 local terms energy: -82.301007 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -105.632391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.632391 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -44.646 Base-Backbone interact. energy: -0.353 local terms energy: -61.132978 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -13.245 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -127.144927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.144927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.144927 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -40.016 Base-Backbone interact. energy: 0.934 local terms energy: -61.224827 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -103.532497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532497 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -35.143 Base-Backbone interact. energy: -0.815 local terms energy: -52.603625 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -93.989032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.989032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.989032 (E_RNA) where: Base-Base interactions energy: -40.061 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.438 local terms energy: -53.490822 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -95.884262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.884262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.884262 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.967 local terms energy: -60.396498 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -82.747297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.747297 (E_RNA) where: Base-Base interactions energy: -23.556 where: short stacking energy: -16.712 Base-Backbone interact. energy: 0.092 local terms energy: -59.284099 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 1.141 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -90.522058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.522058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.522058 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -36.544 Base-Backbone interact. energy: 0.760 local terms energy: -50.299465 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -230.588937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.588937 (E_RNA) where: Base-Base interactions energy: -149.434 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.040 local terms energy: -81.115400 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -217.820857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820857 (E_RNA) where: Base-Base interactions energy: -135.522 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.650 local terms energy: -81.648772 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -231.353070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.353070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.353070 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -65.887 Base-Backbone interact. energy: 0.133 local terms energy: -82.952299 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -23.638 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: 252 Temperature: 1.050000 Total energy: -118.386197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.386197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.386197 (E_RNA) where: Base-Base interactions energy: -47.928 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.825 local terms energy: -69.633409 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -123.398052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.398052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.398052 (E_RNA) where: Base-Base interactions energy: -63.244 where: short stacking energy: -47.233 Base-Backbone interact. energy: 0.652 local terms energy: -60.805749 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -6.929 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -112.519608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.519608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.519608 (E_RNA) where: Base-Base interactions energy: -48.500 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.073 local terms energy: -63.946581 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -120.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.432609 (E_RNA) where: Base-Base interactions energy: -61.625 where: short stacking energy: -27.385 Base-Backbone interact. energy: 2.845 local terms energy: -61.652158 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -92.822649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.822649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.822649 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.114 local terms energy: -61.874887 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -9.621 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -6.036 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -91.264383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.264383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264383 (E_RNA) where: Base-Base interactions energy: -42.653 where: short stacking energy: -34.666 Base-Backbone interact. energy: -0.025 local terms energy: -48.586193 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -82.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.522508 (E_RNA) where: Base-Base interactions energy: -27.350 where: short stacking energy: -26.521 Base-Backbone interact. energy: -0.333 local terms energy: -54.839248 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -247.486128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.486128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.486128 (E_RNA) where: Base-Base interactions energy: -156.104 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.079 local terms energy: -91.303557 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -232.360181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360181 (E_RNA) where: Base-Base interactions energy: -148.235 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.547 local terms energy: -83.577993 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -22.108 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -216.839466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.839466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.839466 (E_RNA) where: Base-Base interactions energy: -134.677 where: short stacking energy: -70.739 Base-Backbone interact. energy: 0.059 local terms energy: -82.221431 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -146.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.621172 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -45.355 Base-Backbone interact. energy: -0.480 local terms energy: -73.527181 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -121.918315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918315 (E_RNA) where: Base-Base interactions energy: -45.077 where: short stacking energy: -45.077 Base-Backbone interact. energy: -0.000 local terms energy: -76.840998 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -113.532710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.532710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.532710 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.224 local terms energy: -62.200817 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -98.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.718772 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -34.398 Base-Backbone interact. energy: 1.797 local terms energy: -62.075545 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -11.851 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -92.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.052698 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -21.423 Base-Backbone interact. energy: -0.498 local terms energy: -58.159635 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -95.162865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.162865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.162865 (E_RNA) where: Base-Base interactions energy: -33.453 where: short stacking energy: -29.157 Base-Backbone interact. energy: 0.237 local terms energy: -61.947078 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -95.599784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.599784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599784 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -26.986 Base-Backbone interact. energy: -1.136 local terms energy: -50.517959 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -254.756623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.756623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.756623 (E_RNA) where: Base-Base interactions energy: -164.319 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.821 local terms energy: -89.616555 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -236.025361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.025361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.025361 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.028 local terms energy: -83.871241 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -205.017634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.017634 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -57.580 Base-Backbone interact. energy: -0.553 local terms energy: -77.419450 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -147.629432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.629432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.629432 (E_RNA) where: Base-Base interactions energy: -85.476 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.067 local terms energy: -62.086044 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -116.502242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.502242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.502242 (E_RNA) where: Base-Base interactions energy: -62.217 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.461 local terms energy: -53.824118 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -108.845762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.845762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.845762 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.122 local terms energy: -67.930131 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -114.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.658695 (E_RNA) where: Base-Base interactions energy: -55.979 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.886 local terms energy: -57.793112 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -91.117834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.117834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.117834 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -32.639 Base-Backbone interact. energy: -0.490 local terms energy: -52.345053 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -5.971 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -107.486224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.486224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.486224 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -38.339 Base-Backbone interact. energy: 0.570 local terms energy: -55.481878 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -7.181 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -86.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.180254 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.220 local terms energy: -49.211058 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -4.118 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -250.174425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.174425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174425 (E_RNA) where: Base-Base interactions energy: -166.635 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.375 local terms energy: -83.163951 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -234.057250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.057250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.057250 (E_RNA) where: Base-Base interactions energy: -149.824 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.386 local terms energy: -83.847483 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -21.970 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -209.951024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.951024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.951024 (E_RNA) where: Base-Base interactions energy: -123.495 where: short stacking energy: -52.887 Base-Backbone interact. energy: -2.393 local terms energy: -84.063178 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -171.215476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.215476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.215476 (E_RNA) where: Base-Base interactions energy: -103.231 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.587 local terms energy: -67.397494 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -12.446 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -107.185199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.185199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.185199 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.223 local terms energy: -59.607388 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.431 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -104.532032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.532032 (E_RNA) where: Base-Base interactions energy: -44.398 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.094 local terms energy: -60.040385 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -7.802 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -95.157256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.157256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.157256 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.437 Base-Backbone interact. energy: 0.398 local terms energy: -61.888289 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.726 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: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -93.265084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.265084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.265084 (E_RNA) where: Base-Base interactions energy: -35.091 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.119 local terms energy: -58.054648 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -91.807528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.807528 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -36.912 Base-Backbone interact. energy: 0.284 local terms energy: -50.111314 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -90.949481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.949481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.949481 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.346 local terms energy: -58.053588 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: 1.544 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -238.718126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.718126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.718126 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.048 local terms energy: -89.244780 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -24.233 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -237.174127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.174127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.174127 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -72.067 Base-Backbone interact. energy: 0.466 local terms energy: -88.436837 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -205.314709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.314709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.314709 (E_RNA) where: Base-Base interactions energy: -131.012 where: short stacking energy: -70.205 Base-Backbone interact. energy: -1.298 local terms energy: -73.004913 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -17.397 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -123.098592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.098592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.098592 (E_RNA) where: Base-Base interactions energy: -52.683 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.108 local terms energy: -70.307521 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -106.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931332 (E_RNA) where: Base-Base interactions energy: -50.603 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.175 local terms energy: -56.153599 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -117.678406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.678406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.678406 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -52.651 Base-Backbone interact. energy: -0.094 local terms energy: -63.949680 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -92.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.596379 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -39.645 Base-Backbone interact. energy: 3.320 local terms energy: -54.602973 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -96.286904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.286904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.286904 (E_RNA) where: Base-Base interactions energy: -31.906 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.049 local terms energy: -64.331693 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -5.583 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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -86.316067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.316067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.316067 (E_RNA) where: Base-Base interactions energy: -20.236 where: short stacking energy: -19.848 Base-Backbone interact. energy: -0.421 local terms energy: -65.659866 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -79.463263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.463263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.463263 (E_RNA) where: Base-Base interactions energy: -27.886 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.248 local terms energy: -51.329204 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -253.346926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.346926 (E_RNA) where: Base-Base interactions energy: -163.543 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.099 local terms energy: -89.704048 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -227.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.567669 (E_RNA) where: Base-Base interactions energy: -141.471 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.045 local terms energy: -86.051461 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -24.699 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -223.771166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.771166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.771166 (E_RNA) where: Base-Base interactions energy: -142.899 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.981 local terms energy: -79.890713 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -150.228003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.228003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.228003 (E_RNA) where: Base-Base interactions energy: -80.275 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.475 local terms energy: -69.477402 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -131.226070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226070 (E_RNA) where: Base-Base interactions energy: -60.952 where: short stacking energy: -50.886 Base-Backbone interact. energy: -0.134 local terms energy: -70.139655 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -10.244 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -105.421926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.421926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.421926 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.057 local terms energy: -65.585523 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -89.317009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.317009 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.168 local terms energy: -51.780831 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -101.428963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.428963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.428963 (E_RNA) where: Base-Base interactions energy: -30.664 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.607 local terms energy: -70.157653 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -10.089 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: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -89.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.106315 (E_RNA) where: Base-Base interactions energy: -25.925 where: short stacking energy: -22.070 Base-Backbone interact. energy: 0.710 local terms energy: -63.891404 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -80.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.742042 (E_RNA) where: Base-Base interactions energy: -29.817 where: short stacking energy: -25.135 Base-Backbone interact. energy: -0.075 local terms energy: -50.850292 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -247.811520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.811520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.811520 (E_RNA) where: Base-Base interactions energy: -155.556 where: short stacking energy: -74.620 Base-Backbone interact. energy: 0.526 local terms energy: -92.781594 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -227.732413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.732413 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -73.922 Base-Backbone interact. energy: -1.350 local terms energy: -87.029412 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -209.836671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.836671 (E_RNA) where: Base-Base interactions energy: -128.110 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.760 local terms energy: -80.966237 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -162.593109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.593109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.593109 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -45.334 Base-Backbone interact. energy: -0.244 local terms energy: -73.143797 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -115.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315620 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -39.962 Base-Backbone interact. energy: 0.041 local terms energy: -70.057184 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -120.809718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.809718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.809718 (E_RNA) where: Base-Base interactions energy: -54.273 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.115 local terms energy: -66.421633 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -114.190680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.190680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.190680 (E_RNA) where: Base-Base interactions energy: -55.141 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.871 local terms energy: -58.179531 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -12.657 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -87.263576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.263576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.263576 (E_RNA) where: Base-Base interactions energy: -27.455 where: short stacking energy: -27.455 Base-Backbone interact. energy: -1.075 local terms energy: -58.733350 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -2.930 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -91.363486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.363486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.363486 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -29.188 Base-Backbone interact. energy: 0.392 local terms energy: -54.409754 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -87.515114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.515114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.515114 (E_RNA) where: Base-Base interactions energy: -29.357 where: short stacking energy: -29.032 Base-Backbone interact. energy: 0.200 local terms energy: -58.357898 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -13.030 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -244.091770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.091770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091770 (E_RNA) where: Base-Base interactions energy: -153.347 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.101 local terms energy: -90.642947 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -24.356 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -235.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.288016 (E_RNA) where: Base-Base interactions energy: -149.353 where: short stacking energy: -71.769 Base-Backbone interact. energy: -0.001 local terms energy: -85.934290 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -19.373 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -223.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272392 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -68.142 Base-Backbone interact. energy: -0.692 local terms energy: -79.651619 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -126.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.518994 (E_RNA) where: Base-Base interactions energy: -50.370 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.080 local terms energy: -76.069358 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -118.801967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.801967 (E_RNA) where: Base-Base interactions energy: -55.448 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.788 local terms energy: -62.565333 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -119.534485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.534485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.534485 (E_RNA) where: Base-Base interactions energy: -48.059 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.007 local terms energy: -71.468205 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -96.285359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.285359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.285359 (E_RNA) where: Base-Base interactions energy: -42.512 where: short stacking energy: -41.290 Base-Backbone interact. energy: -0.120 local terms energy: -53.652674 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -93.205735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.205735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.205735 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.442 local terms energy: -52.047007 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -9.294 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -83.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.894750 (E_RNA) where: Base-Base interactions energy: -25.395 where: short stacking energy: -17.933 Base-Backbone interact. energy: -0.113 local terms energy: -58.386426 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -5.293 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -80.894194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.894194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.894194 (E_RNA) where: Base-Base interactions energy: -23.581 where: short stacking energy: -20.621 Base-Backbone interact. energy: -0.140 local terms energy: -57.173068 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -251.498616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.498616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498616 (E_RNA) where: Base-Base interactions energy: -169.830 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.732 local terms energy: -80.936834 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -22.314 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -230.599179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.599179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.599179 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -81.322 Base-Backbone interact. energy: 0.630 local terms energy: -91.977031 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -213.419577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.419577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.419577 (E_RNA) where: Base-Base interactions energy: -138.359 where: short stacking energy: -62.269 Base-Backbone interact. energy: -1.600 local terms energy: -73.460582 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -127.084851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084851 (E_RNA) where: Base-Base interactions energy: -52.548 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.006 local terms energy: -74.530621 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -130.490263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.490263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.490263 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.061 local terms energy: -62.685989 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -114.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.034146 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -29.756 Base-Backbone interact. energy: -1.184 local terms energy: -58.527151 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -2.471 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -100.198489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.198489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198489 (E_RNA) where: Base-Base interactions energy: -35.021 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.427 local terms energy: -64.750322 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -13.516 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -92.414104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414104 (E_RNA) where: Base-Base interactions energy: -35.409 where: short stacking energy: -31.494 Base-Backbone interact. energy: -0.412 local terms energy: -56.593524 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -99.345068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.345068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.345068 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.165 local terms energy: -63.194074 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -75.640395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.640395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.640395 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -24.952 Base-Backbone interact. energy: -1.610 local terms energy: -46.481468 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: 1.291 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -248.281730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.281730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.281730 (E_RNA) where: Base-Base interactions energy: -166.665 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.378 local terms energy: -81.239311 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -231.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.488006 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.735 local terms energy: -82.644048 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -218.235608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.235608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.235608 (E_RNA) where: Base-Base interactions energy: -139.114 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.368 local terms energy: -78.754294 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -134.168055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.168055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.168055 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -43.825 Base-Backbone interact. energy: 2.457 local terms energy: -64.933434 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -106.712194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712194 (E_RNA) where: Base-Base interactions energy: -40.605 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.172 local terms energy: -65.935444 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -105.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.700343 (E_RNA) where: Base-Base interactions energy: -45.011 where: short stacking energy: -35.400 Base-Backbone interact. energy: 2.996 local terms energy: -63.685780 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -102.839281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.839281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.839281 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.273 local terms energy: -51.155635 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -94.797727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.797727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.797727 (E_RNA) where: Base-Base interactions energy: -34.696 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.147 local terms energy: -59.954993 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.201 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -105.335592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.335592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.335592 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.483 local terms energy: -51.888629 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -78.826625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.826625 (E_RNA) where: Base-Base interactions energy: -25.138 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.018 local terms energy: -53.670758 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -247.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.677014 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.260 local terms energy: -84.276536 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -224.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.952128 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.003 local terms energy: -87.474091 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -197.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.960767 (E_RNA) where: Base-Base interactions energy: -114.929 where: short stacking energy: -49.270 Base-Backbone interact. energy: 0.499 local terms energy: -83.530244 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -123.112646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.112646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.112646 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.039 local terms energy: -66.330791 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -9.414 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -126.768468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.768468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.768468 (E_RNA) where: Base-Base interactions energy: -51.263 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.023 local terms energy: -75.482407 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -112.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.643591 (E_RNA) where: Base-Base interactions energy: -52.967 where: short stacking energy: -31.812 Base-Backbone interact. energy: 0.965 local terms energy: -60.641399 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -104.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.794292 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.194 local terms energy: -64.577674 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -106.435963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.435963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.435963 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -27.815 Base-Backbone interact. energy: -0.269 local terms energy: -65.161678 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -7.254 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -89.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.890891 (E_RNA) where: Base-Base interactions energy: -37.394 where: short stacking energy: -37.394 Base-Backbone interact. energy: -0.083 local terms energy: -52.414028 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -9.695 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -76.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.818938 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -18.233 Base-Backbone interact. energy: -0.175 local terms energy: -47.579099 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: 4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -242.166296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.166296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.166296 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -77.084 Base-Backbone interact. energy: 1.934 local terms energy: -90.706768 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -215.425538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.425538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.425538 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.118 local terms energy: -83.217450 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -207.075768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.075768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.075768 (E_RNA) where: Base-Base interactions energy: -126.314 where: short stacking energy: -61.653 Base-Backbone interact. energy: -2.481 local terms energy: -78.280520 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.201 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -119.297987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.297987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.297987 (E_RNA) where: Base-Base interactions energy: -48.994 where: short stacking energy: -48.994 Base-Backbone interact. energy: -0.098 local terms energy: -70.206020 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -16.751 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -123.331603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.331603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.331603 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -39.600 Base-Backbone interact. energy: -1.052 local terms energy: -62.340657 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -128.892056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.892056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.892056 (E_RNA) where: Base-Base interactions energy: -57.763 where: short stacking energy: -44.038 Base-Backbone interact. energy: 1.438 local terms energy: -72.566440 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -9.915 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -104.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.331616 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -47.961 Base-Backbone interact. energy: -0.536 local terms energy: -54.057112 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -8.854 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -92.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401447 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.204 local terms energy: -48.571841 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -6.626 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -94.785285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785285 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.005 local terms energy: -53.750856 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -89.969632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.969632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.969632 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -21.081 Base-Backbone interact. energy: -0.066 local terms energy: -46.628951 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -234.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923969 (E_RNA) where: Base-Base interactions energy: -147.422 where: short stacking energy: -66.521 Base-Backbone interact. energy: -1.578 local terms energy: -85.923355 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -233.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.626401 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -65.827 Base-Backbone interact. energy: -0.004 local terms energy: -78.140277 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.534 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -208.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.947831 (E_RNA) where: Base-Base interactions energy: -123.304 where: short stacking energy: -65.877 Base-Backbone interact. energy: -2.258 local terms energy: -83.386238 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -118.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.131919 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.036 local terms energy: -69.910018 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -124.893282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.893282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.893282 (E_RNA) where: Base-Base interactions energy: -51.240 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.084 local terms energy: -73.569689 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -105.994670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.994670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.994670 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.034 local terms energy: -66.776845 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -94.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.946341 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.174 local terms energy: -58.060470 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -94.134067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.134067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.134067 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -30.390 Base-Backbone interact. energy: 0.686 local terms energy: -63.625675 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 0.439 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -84.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.492511 (E_RNA) where: Base-Base interactions energy: -33.837 where: short stacking energy: -17.358 Base-Backbone interact. energy: -1.322 local terms energy: -49.333732 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 3.360 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -91.746505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.746505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.746505 (E_RNA) where: Base-Base interactions energy: -40.380 where: short stacking energy: -25.432 Base-Backbone interact. energy: 0.092 local terms energy: -51.458889 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -240.736322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.736322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.736322 (E_RNA) where: Base-Base interactions energy: -153.841 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.554 local terms energy: -86.341451 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -237.600964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.600964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.600964 (E_RNA) where: Base-Base interactions energy: -150.242 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.026 local terms energy: -87.332658 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.480 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -210.906810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.906810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.906810 (E_RNA) where: Base-Base interactions energy: -142.279 where: short stacking energy: -58.410 Base-Backbone interact. energy: 1.065 local terms energy: -69.692969 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -15.093 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -120.255517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.255517 (E_RNA) where: Base-Base interactions energy: -55.724 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.919 local terms energy: -63.612245 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -11.837 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -108.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.492103 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -44.049 Base-Backbone interact. energy: -0.086 local terms energy: -62.330447 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -95.066615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.066615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.066615 (E_RNA) where: Base-Base interactions energy: -37.656 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.199 local terms energy: -57.211498 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -98.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350943 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -35.369 Base-Backbone interact. energy: -0.349 local terms energy: -56.271973 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -5.086 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -93.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.158041 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.295 local terms energy: -59.907584 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -97.543728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.543728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.543728 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -34.992 Base-Backbone interact. energy: 0.005 local terms energy: -62.557317 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -6.166 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -84.185567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.185567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.185567 (E_RNA) where: Base-Base interactions energy: -31.273 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.140 local terms energy: -52.772560 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -245.893074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.893074 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.002 local terms energy: -83.854725 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -22.908 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -232.454522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.454522 (E_RNA) where: Base-Base interactions energy: -147.683 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.212 local terms energy: -84.559502 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -23.607 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -211.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791105 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -67.800 Base-Backbone interact. energy: -0.333 local terms energy: -80.284520 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -121.943330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.943330 (E_RNA) where: Base-Base interactions energy: -53.545 where: short stacking energy: -49.533 Base-Backbone interact. energy: 0.035 local terms energy: -68.432912 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -12.079 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -106.028263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.028263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.028263 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -40.215 Base-Backbone interact. energy: -0.085 local terms energy: -64.758013 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -99.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.888861 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -33.525 Base-Backbone interact. energy: -0.660 local terms energy: -56.345407 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -97.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.189335 (E_RNA) where: Base-Base interactions energy: -40.102 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.148 local terms energy: -56.938778 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -93.023118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.023118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.023118 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -27.869 Base-Backbone interact. energy: 0.410 local terms energy: -57.821935 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -83.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.405967 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -35.298 Base-Backbone interact. energy: -0.614 local terms energy: -46.562818 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -8.129 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -3.344 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -85.711091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.711091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.711091 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -25.102 Base-Backbone interact. energy: -0.075 local terms energy: -53.224472 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -3.812 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -233.360671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360671 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.073 local terms energy: -83.942511 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -209.330633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.330633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.330633 (E_RNA) where: Base-Base interactions energy: -131.147 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.139 local terms energy: -78.044599 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -14.715 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -224.583876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.583876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.583876 (E_RNA) where: Base-Base interactions energy: -142.252 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.185 local terms energy: -82.146498 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -128.794687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.794687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.794687 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.239 local terms energy: -68.052584 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -11.258 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -115.299596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.299596 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.203 local terms energy: -68.306931 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -125.517539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.517539 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.155 local terms energy: -69.872073 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -87.867164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.867164 (E_RNA) where: Base-Base interactions energy: -36.704 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.644 local terms energy: -50.519142 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -101.496555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496555 (E_RNA) where: Base-Base interactions energy: -37.328 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.059 local terms energy: -64.109179 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -85.639055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.639055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.639055 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -27.344 Base-Backbone interact. energy: 0.824 local terms energy: -51.109767 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -83.726019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.726019 (E_RNA) where: Base-Base interactions energy: -23.896 where: short stacking energy: -23.569 Base-Backbone interact. energy: -0.168 local terms energy: -59.662079 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -238.290666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.290666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.290666 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.636 local terms energy: -87.583876 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -216.120293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.120293 (E_RNA) where: Base-Base interactions energy: -135.666 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.297 local terms energy: -80.157250 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -220.523217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523217 (E_RNA) where: Base-Base interactions energy: -134.502 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.090 local terms energy: -85.930822 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.191 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -138.352691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.352691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.352691 (E_RNA) where: Base-Base interactions energy: -69.148 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.019 local terms energy: -69.186265 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -110.591801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591801 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.044 local terms energy: -62.718441 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -104.607734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607734 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -40.455 Base-Backbone interact. energy: 0.084 local terms energy: -57.455942 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -95.210944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.210944 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.220 local terms energy: -57.248799 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -85.253639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.253639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.253639 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -19.294 Base-Backbone interact. energy: -0.440 local terms energy: -53.762150 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -85.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.605270 (E_RNA) where: Base-Base interactions energy: -22.199 where: short stacking energy: -21.477 Base-Backbone interact. energy: -0.172 local terms energy: -63.234549 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -12.281 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -86.233968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.233968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.233968 (E_RNA) where: Base-Base interactions energy: -33.596 where: short stacking energy: -33.193 Base-Backbone interact. energy: -0.599 local terms energy: -52.039252 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -2.367 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -237.905055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905055 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -72.207 Base-Backbone interact. energy: 0.211 local terms energy: -84.461141 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -220.026864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.026864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026864 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -60.505 Base-Backbone interact. energy: -0.031 local terms energy: -79.178707 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -206.423211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.423211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.423211 (E_RNA) where: Base-Base interactions energy: -125.172 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.137 local terms energy: -81.114867 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -22.131 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -124.309360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.309360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.309360 (E_RNA) where: Base-Base interactions energy: -45.602 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.899 local terms energy: -77.807627 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -9.037 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -126.169002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.169002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.169002 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.028 local terms energy: -62.953681 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -6.065 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -124.785700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.785700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.785700 (E_RNA) where: Base-Base interactions energy: -53.795 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.230 local terms energy: -70.760602 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -91.301036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.301036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.301036 (E_RNA) where: Base-Base interactions energy: -29.273 where: short stacking energy: -27.466 Base-Backbone interact. energy: 0.978 local terms energy: -63.006381 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -84.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.796719 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.388 local terms energy: -44.635653 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -94.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208449 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.151 local terms energy: -54.309077 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -87.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806966 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.829 local terms energy: -47.716054 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -243.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.294646 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.107 local terms energy: -90.225171 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -216.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.717711 (E_RNA) where: Base-Base interactions energy: -126.169 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.132 local terms energy: -90.416347 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -211.750864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.750864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.750864 (E_RNA) where: Base-Base interactions energy: -128.824 where: short stacking energy: -66.418 Base-Backbone interact. energy: -2.476 local terms energy: -80.451463 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.774 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -103.034848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.034848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.034848 (E_RNA) where: Base-Base interactions energy: -37.520 where: short stacking energy: -37.520 Base-Backbone interact. energy: -0.086 local terms energy: -65.429391 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -113.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.675611 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.041 local terms energy: -63.764313 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -106.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.420275 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.440 local terms energy: -66.246127 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -101.348650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.348650 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.248 local terms energy: -63.436694 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -91.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605458 (E_RNA) where: Base-Base interactions energy: -32.200 where: short stacking energy: -32.200 Base-Backbone interact. energy: -0.375 local terms energy: -59.030178 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -6.133 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -98.126606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.126606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.126606 (E_RNA) where: Base-Base interactions energy: -36.446 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.048 local terms energy: -61.631822 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -81.468192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.468192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468192 (E_RNA) where: Base-Base interactions energy: -28.350 where: short stacking energy: -26.548 Base-Backbone interact. energy: 0.108 local terms energy: -53.226504 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -247.146703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.146703 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.019 local terms energy: -87.692917 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -221.833822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833822 (E_RNA) where: Base-Base interactions energy: -138.239 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.653 local terms energy: -82.941492 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -214.466098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466098 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.917 local terms energy: -76.444569 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -21.829 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -119.263534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263534 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -46.678 Base-Backbone interact. energy: 1.685 local terms energy: -73.619587 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -12.463 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -133.738280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.738280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.738280 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.024 local terms energy: -69.606197 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -115.415997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.415997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.415997 (E_RNA) where: Base-Base interactions energy: -53.294 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.068 local terms energy: -62.054356 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.159 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: 271 Temperature: 1.200000 Total energy: -95.826559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.826559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.826559 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -27.523 Base-Backbone interact. energy: -1.152 local terms energy: -52.935539 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -103.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562411 (E_RNA) where: Base-Base interactions energy: -54.898 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.469 local terms energy: -48.195709 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -91.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881585 (E_RNA) where: Base-Base interactions energy: -32.672 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.060 local terms energy: -59.149658 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -6.283 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: 271 Temperature: 1.350000 Total energy: -79.103887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.103887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.103887 (E_RNA) where: Base-Base interactions energy: -24.989 where: short stacking energy: -24.278 Base-Backbone interact. energy: -0.071 local terms energy: -54.043579 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -244.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.070156 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.177 local terms energy: -87.563760 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -213.809664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.809664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.809664 (E_RNA) where: Base-Base interactions energy: -124.495 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.720 local terms energy: -88.595138 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -221.080095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080095 (E_RNA) where: Base-Base interactions energy: -135.426 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.736 local terms energy: -84.917915 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -116.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.192613 (E_RNA) where: Base-Base interactions energy: -56.486 where: short stacking energy: -53.139 Base-Backbone interact. energy: -0.068 local terms energy: -59.638775 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -9.361 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -106.685481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.685481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.685481 (E_RNA) where: Base-Base interactions energy: -41.700 where: short stacking energy: -33.594 Base-Backbone interact. energy: 1.062 local terms energy: -66.046746 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -106.085385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.085385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.085385 (E_RNA) where: Base-Base interactions energy: -43.305 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.070 local terms energy: -62.710214 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -9.314 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -109.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.969880 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -44.710 Base-Backbone interact. energy: -0.492 local terms energy: -64.767623 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -88.055079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.055079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.055079 (E_RNA) where: Base-Base interactions energy: -35.400 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.046 local terms energy: -52.609232 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -0.017 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: 272 Temperature: 1.300000 Total energy: -85.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.548266 (E_RNA) where: Base-Base interactions energy: -28.955 where: short stacking energy: -28.955 Base-Backbone interact. energy: 0.344 local terms energy: -56.937816 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -0.837 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: 272 Temperature: 1.350000 Total energy: -84.860912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.860912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.860912 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.085 local terms energy: -49.115649 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: 2.324 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -246.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.341615 (E_RNA) where: Base-Base interactions energy: -161.838 where: short stacking energy: -76.609 Base-Backbone interact. energy: -0.241 local terms energy: -84.263223 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -20.286 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -240.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.085317 (E_RNA) where: Base-Base interactions energy: -146.148 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.561 local terms energy: -93.376879 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -26.775 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -183.138900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138900 (E_RNA) where: Base-Base interactions energy: -107.433 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.135 local terms energy: -75.570761 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -127.042721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.042721 (E_RNA) where: Base-Base interactions energy: -57.858 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.689 local terms energy: -68.495631 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -104.853246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.853246 (E_RNA) where: Base-Base interactions energy: -40.294 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.213 local terms energy: -64.345397 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -113.704106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.704106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.704106 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.266 local terms energy: -63.611781 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -123.630267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.630267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.630267 (E_RNA) where: Base-Base interactions energy: -56.419 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.076 local terms energy: -67.134621 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -7.450 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -97.195314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.195314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.195314 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.303 local terms energy: -53.532980 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -93.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.456318 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -25.689 Base-Backbone interact. energy: -0.088 local terms energy: -42.052597 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: 4.498 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -84.191355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.191355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.191355 (E_RNA) where: Base-Base interactions energy: -25.021 where: short stacking energy: -24.548 Base-Backbone interact. energy: -0.117 local terms energy: -59.053995 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -246.634708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.634708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.634708 (E_RNA) where: Base-Base interactions energy: -155.563 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.004 local terms energy: -91.067523 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -22.892 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -229.857065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857065 (E_RNA) where: Base-Base interactions energy: -144.494 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.250 local terms energy: -85.112869 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.965 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -197.125559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.125559 (E_RNA) where: Base-Base interactions energy: -114.476 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.659 local terms energy: -81.991089 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.893 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -118.990179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990179 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -53.772 Base-Backbone interact. energy: 0.880 local terms energy: -66.098178 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -11.211 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -134.289149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.289149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.289149 (E_RNA) where: Base-Base interactions energy: -63.649 where: short stacking energy: -53.317 Base-Backbone interact. energy: -0.000 local terms energy: -70.639666 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -115.149838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.149838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.149838 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.008 local terms energy: -64.105519 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -106.140075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.140075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.140075 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.164 local terms energy: -60.776294 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -101.748069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748069 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.040 local terms energy: -59.181400 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -84.518747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518747 (E_RNA) where: Base-Base interactions energy: -40.500 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.228 local terms energy: -43.790652 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -1.489 tors. eta vs tors. theta energy: -0.131 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -92.357783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.357783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357783 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.046 local terms energy: -54.904097 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -6.097 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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -251.618126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.618126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618126 (E_RNA) where: Base-Base interactions energy: -157.355 where: short stacking energy: -82.997 Base-Backbone interact. energy: -0.411 local terms energy: -93.852547 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -25.796 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -218.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.287064 (E_RNA) where: Base-Base interactions energy: -129.218 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.101 local terms energy: -88.967135 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.024 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -236.600602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600602 (E_RNA) where: Base-Base interactions energy: -155.763 where: short stacking energy: -69.504 Base-Backbone interact. energy: -0.077 local terms energy: -80.760992 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -126.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203666 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.928 local terms energy: -72.932317 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -113.887074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.887074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.887074 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -46.647 Base-Backbone interact. energy: 0.626 local terms energy: -67.074679 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -111.584051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.584051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.584051 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.069 local terms energy: -67.602919 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -12.839 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -103.796218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.796218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.796218 (E_RNA) where: Base-Base interactions energy: -34.667 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.198 local terms energy: -68.931383 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -13.178 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -87.699128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.699128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.699128 (E_RNA) where: Base-Base interactions energy: -23.652 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.174 local terms energy: -63.873034 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -84.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.956808 (E_RNA) where: Base-Base interactions energy: -26.588 where: short stacking energy: -19.441 Base-Backbone interact. energy: -0.380 local terms energy: -57.988656 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -80.588932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.588932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.588932 (E_RNA) where: Base-Base interactions energy: -29.203 where: short stacking energy: -26.587 Base-Backbone interact. energy: 0.239 local terms energy: -51.625164 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -249.405622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405622 (E_RNA) where: Base-Base interactions energy: -160.620 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.003 local terms energy: -88.782256 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -24.827 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -216.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719976 (E_RNA) where: Base-Base interactions energy: -128.782 where: short stacking energy: -70.697 Base-Backbone interact. energy: -1.512 local terms energy: -86.426427 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -229.438555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.438555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.438555 (E_RNA) where: Base-Base interactions energy: -145.009 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.166 local terms energy: -84.263064 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -119.755321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.755321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.755321 (E_RNA) where: Base-Base interactions energy: -55.716 where: short stacking energy: -44.368 Base-Backbone interact. energy: -0.517 local terms energy: -63.521958 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -126.689140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.689140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.689140 (E_RNA) where: Base-Base interactions energy: -56.711 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.556 local terms energy: -69.422961 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -104.723180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.723180 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.126 local terms energy: -58.635499 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -104.916866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.916866 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -42.981 Base-Backbone interact. energy: -0.098 local terms energy: -61.837432 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -9.137 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -86.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.400351 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -37.275 Base-Backbone interact. energy: 0.681 local terms energy: -51.606081 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -6.547 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -80.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.583222 (E_RNA) where: Base-Base interactions energy: -31.765 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.886 local terms energy: -47.932624 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: 1.629 tors. eta vs tors. theta energy: -1.634 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -90.559307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.559307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.559307 (E_RNA) where: Base-Base interactions energy: -36.290 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.003 local terms energy: -54.267073 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -2.936 tors. eta vs tors. theta energy: -7.705 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -245.131564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.131564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.131564 (E_RNA) where: Base-Base interactions energy: -153.124 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.305 local terms energy: -91.703269 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -207.375046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375046 (E_RNA) where: Base-Base interactions energy: -126.576 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.075 local terms energy: -80.723163 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -215.177599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177599 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -69.137 Base-Backbone interact. energy: 0.316 local terms energy: -78.105643 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -111.906669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906669 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.210 local terms energy: -62.395496 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -144.856515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.856515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.856515 (E_RNA) where: Base-Base interactions energy: -79.603 where: short stacking energy: -51.695 Base-Backbone interact. energy: -0.187 local terms energy: -65.066383 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -110.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428695 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.237 local terms energy: -67.057503 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -9.892 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -99.844660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.844660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.844660 (E_RNA) where: Base-Base interactions energy: -36.808 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.007 local terms energy: -63.029581 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -95.916879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.916879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.916879 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.075 local terms energy: -56.304261 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -78.356791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.356791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.356791 (E_RNA) where: Base-Base interactions energy: -19.927 where: short stacking energy: -15.224 Base-Backbone interact. energy: -0.173 local terms energy: -58.256472 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -76.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.429485 (E_RNA) where: Base-Base interactions energy: -28.741 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.093 local terms energy: -47.595446 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -1.823 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -222.416919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.416919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.416919 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -66.073 Base-Backbone interact. energy: 0.696 local terms energy: -82.031829 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -15.121 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -211.656102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.656102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.656102 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -66.173 Base-Backbone interact. energy: -0.014 local terms energy: -80.535098 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -21.646 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -226.342228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.342228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.342228 (E_RNA) where: Base-Base interactions energy: -143.554 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.015 local terms energy: -82.772797 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -21.027 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -132.686503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.686503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.686503 (E_RNA) where: Base-Base interactions energy: -55.342 where: short stacking energy: -50.793 Base-Backbone interact. energy: 1.136 local terms energy: -78.480508 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -138.053719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.053719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.053719 (E_RNA) where: Base-Base interactions energy: -76.217 where: short stacking energy: -42.594 Base-Backbone interact. energy: -1.132 local terms energy: -60.704713 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -119.079507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.079507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.079507 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -43.828 Base-Backbone interact. energy: -0.803 local terms energy: -74.449006 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -98.385220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.385220 (E_RNA) where: Base-Base interactions energy: -45.174 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.019 local terms energy: -53.192160 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -10.059 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -91.023165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.023165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.023165 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.836 local terms energy: -49.883050 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -83.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.437968 (E_RNA) where: Base-Base interactions energy: -26.954 where: short stacking energy: -25.566 Base-Backbone interact. energy: -0.833 local terms energy: -55.651458 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -96.682917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.682917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.682917 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.275 local terms energy: -59.602933 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -227.644903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.644903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.644903 (E_RNA) where: Base-Base interactions energy: -137.667 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.003 local terms energy: -89.974489 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -242.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.163062 (E_RNA) where: Base-Base interactions energy: -155.637 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.117 local terms energy: -86.409731 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -21.184 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -206.678358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678358 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.561 local terms energy: -85.523283 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -18.467 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -143.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.270738 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.235 local terms energy: -71.025429 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -112.054843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.054843 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -33.288 Base-Backbone interact. energy: 0.378 local terms energy: -56.753679 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -106.744310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.744310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.744310 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.144 local terms energy: -69.595592 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -7.181 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -99.603964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.603964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.603964 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -39.230 Base-Backbone interact. energy: -0.035 local terms energy: -59.776755 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -8.106 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -96.325674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.325674 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -39.033 Base-Backbone interact. energy: -0.118 local terms energy: -57.174527 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -92.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.458123 (E_RNA) where: Base-Base interactions energy: -39.939 where: short stacking energy: -27.382 Base-Backbone interact. energy: -0.160 local terms energy: -52.359743 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -78.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.276744 (E_RNA) where: Base-Base interactions energy: -22.156 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.118 local terms energy: -56.003552 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -245.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.850280 (E_RNA) where: Base-Base interactions energy: -153.134 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.750 local terms energy: -91.966679 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -230.426371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.426371 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.023 local terms energy: -85.012248 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.149 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -212.548374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548374 (E_RNA) where: Base-Base interactions energy: -129.640 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.377 local terms energy: -82.531318 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -130.120964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.120964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.120964 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.601 local terms energy: -73.947013 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -108.860289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.860289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.860289 (E_RNA) where: Base-Base interactions energy: -39.015 where: short stacking energy: -39.783 Base-Backbone interact. energy: -0.367 local terms energy: -69.478079 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -7.299 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -104.766684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.766684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766684 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.142 local terms energy: -57.760135 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -91.119877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.119877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.119877 (E_RNA) where: Base-Base interactions energy: -35.710 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.016 local terms energy: -55.393534 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -106.423078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.423078 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -36.622 Base-Backbone interact. energy: 2.375 local terms energy: -50.428121 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -87.224414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.224414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.224414 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -39.167 Base-Backbone interact. energy: -0.167 local terms energy: -47.176299 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -86.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053181 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -32.530 Base-Backbone interact. energy: -0.595 local terms energy: -49.904296 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.819 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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -244.740662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740662 (E_RNA) where: Base-Base interactions energy: -147.910 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.239 local terms energy: -96.592028 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.397 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -207.884620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.884620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.884620 (E_RNA) where: Base-Base interactions energy: -125.711 where: short stacking energy: -65.793 Base-Backbone interact. energy: -1.108 local terms energy: -81.064799 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -213.471541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.471541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.471541 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.002 local terms energy: -82.688466 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -118.563779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563779 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -44.326 Base-Backbone interact. energy: -0.019 local terms energy: -74.219335 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -115.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.775077 (E_RNA) where: Base-Base interactions energy: -56.171 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.044 local terms energy: -59.559811 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -89.225838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.225838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.225838 (E_RNA) where: Base-Base interactions energy: -29.783 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.255 local terms energy: -59.187233 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -104.599175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599175 (E_RNA) where: Base-Base interactions energy: -47.122 where: short stacking energy: -45.833 Base-Backbone interact. energy: -0.121 local terms energy: -57.355788 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -84.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.502203 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.357 local terms energy: -47.417177 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -85.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.982969 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -25.500 Base-Backbone interact. energy: -0.256 local terms energy: -55.097641 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -88.055529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.055529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.055529 (E_RNA) where: Base-Base interactions energy: -25.507 where: short stacking energy: -25.507 Base-Backbone interact. energy: -0.252 local terms energy: -62.296906 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -2.455 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -235.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785737 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.747 local terms energy: -85.907432 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -23.465 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -212.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.913351 (E_RNA) where: Base-Base interactions energy: -125.203 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.048 local terms energy: -87.662766 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -20.732 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: 282 Temperature: 1.000000 Total energy: -210.377670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.377670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.377670 (E_RNA) where: Base-Base interactions energy: -124.726 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.005 local terms energy: -85.646344 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -19.342 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -114.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.005608 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -45.533 Base-Backbone interact. energy: -0.214 local terms energy: -68.258631 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -101.756055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.756055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.756055 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.066 local terms energy: -63.685987 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -107.953340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953340 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.470 local terms energy: -57.195545 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -94.091049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.091049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.091049 (E_RNA) where: Base-Base interactions energy: -27.670 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.033 local terms energy: -66.388318 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -85.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.735263 (E_RNA) where: Base-Base interactions energy: -33.759 where: short stacking energy: -30.314 Base-Backbone interact. energy: 1.487 local terms energy: -53.463283 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: 1.762 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -89.352372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352372 (E_RNA) where: Base-Base interactions energy: -28.432 where: short stacking energy: -28.432 Base-Backbone interact. energy: -0.207 local terms energy: -60.713700 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.204 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -85.623260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.623260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.623260 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -24.429 Base-Backbone interact. energy: -1.139 local terms energy: -50.157247 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -234.459778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459778 (E_RNA) where: Base-Base interactions energy: -142.090 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.033 local terms energy: -92.336925 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -220.054030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.054030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.054030 (E_RNA) where: Base-Base interactions energy: -132.940 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.007 local terms energy: -87.106604 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -203.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.411933 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.455 local terms energy: -79.432439 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -134.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.013232 (E_RNA) where: Base-Base interactions energy: -58.149 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.072 local terms energy: -75.792594 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -102.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.922705 (E_RNA) where: Base-Base interactions energy: -36.482 where: short stacking energy: -26.202 Base-Backbone interact. energy: -0.159 local terms energy: -66.281379 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -2.866 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -99.109814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.109814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.109814 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.152 local terms energy: -59.918580 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -5.246 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -107.300017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.300017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.300017 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.540 local terms energy: -69.493209 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -92.977067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.977067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.977067 (E_RNA) where: Base-Base interactions energy: -39.755 where: short stacking energy: -35.120 Base-Backbone interact. energy: 1.039 local terms energy: -54.260787 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -2.551 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -99.117024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117024 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -39.527 Base-Backbone interact. energy: -0.106 local terms energy: -59.483986 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -87.106843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.106843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.106843 (E_RNA) where: Base-Base interactions energy: -40.028 where: short stacking energy: -31.597 Base-Backbone interact. energy: -0.250 local terms energy: -46.828757 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -233.763458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.763458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763458 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -71.239 Base-Backbone interact. energy: 0.457 local terms energy: -81.637213 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -19.278 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -228.134250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.134250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.134250 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.034 local terms energy: -86.985381 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -201.464231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.464231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.464231 (E_RNA) where: Base-Base interactions energy: -122.872 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.989 local terms energy: -77.603945 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -117.014015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.014015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.014015 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.273 local terms energy: -62.108366 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -115.152747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.152747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.152747 (E_RNA) where: Base-Base interactions energy: -54.695 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.186 local terms energy: -60.272551 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -7.602 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -105.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.948528 (E_RNA) where: Base-Base interactions energy: -38.457 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.049 local terms energy: -67.442054 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -104.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.141079 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -32.247 Base-Backbone interact. energy: -0.244 local terms energy: -60.842255 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -91.766136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.766136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.766136 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -18.798 Base-Backbone interact. energy: 1.115 local terms energy: -59.181693 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -85.684782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.684782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684782 (E_RNA) where: Base-Base interactions energy: -26.216 where: short stacking energy: -26.216 Base-Backbone interact. energy: -0.299 local terms energy: -59.169459 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.688 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -81.979461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979461 (E_RNA) where: Base-Base interactions energy: -28.064 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.172 local terms energy: -53.744245 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -234.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.970118 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.009 local terms energy: -85.385280 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -194.947690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.947690 (E_RNA) where: Base-Base interactions energy: -114.334 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.435 local terms energy: -80.178125 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -229.299266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.299266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.299266 (E_RNA) where: Base-Base interactions energy: -138.054 where: short stacking energy: -64.875 Base-Backbone interact. energy: -0.053 local terms energy: -91.191666 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -101.900523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.900523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.900523 (E_RNA) where: Base-Base interactions energy: -40.561 where: short stacking energy: -31.960 Base-Backbone interact. energy: -0.190 local terms energy: -61.149033 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -114.086164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.086164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.086164 (E_RNA) where: Base-Base interactions energy: -54.653 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.032 local terms energy: -59.401320 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -8.829 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -119.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.432582 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.180 local terms energy: -70.315466 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -104.750594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750594 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -38.373 Base-Backbone interact. energy: -0.459 local terms energy: -60.350178 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -87.846575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.846575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.846575 (E_RNA) where: Base-Base interactions energy: -27.224 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.443 local terms energy: -60.178917 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -99.041002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.041002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.041002 (E_RNA) where: Base-Base interactions energy: -49.238 where: short stacking energy: -25.672 Base-Backbone interact. energy: 0.646 local terms energy: -50.449100 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -5.709 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -80.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.638199 (E_RNA) where: Base-Base interactions energy: -25.713 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.168 local terms energy: -54.757458 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -7.391 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -227.200561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.200561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.200561 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.081 local terms energy: -83.289319 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -177.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.772841 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.863 local terms energy: -77.273287 where: bonds (distance) C4'-P energy: -6.714 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -226.223132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.223132 (E_RNA) where: Base-Base interactions energy: -142.413 where: short stacking energy: -74.982 Base-Backbone interact. energy: -1.036 local terms energy: -82.774605 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.999 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -137.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.802967 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.179 local terms energy: -77.078869 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -13.870 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -138.614814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.614814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.614814 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.442 local terms energy: -74.697109 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -109.774882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774882 (E_RNA) where: Base-Base interactions energy: -50.678 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.103 local terms energy: -58.994268 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -98.500738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.500738 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.665 local terms energy: -59.614861 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -98.794573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.794573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.794573 (E_RNA) where: Base-Base interactions energy: -28.801 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.245 local terms energy: -69.748057 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -94.486155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486155 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -26.585 Base-Backbone interact. energy: 0.064 local terms energy: -61.495805 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -2.822 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -89.091427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.091427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.091427 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.530 local terms energy: -47.683141 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -5.194 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -228.748006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.748006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748006 (E_RNA) where: Base-Base interactions energy: -136.095 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.000 local terms energy: -92.652416 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -246.725243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.725243 (E_RNA) where: Base-Base interactions energy: -162.139 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.102 local terms energy: -84.484272 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.819 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -164.974992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.974992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.974992 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -47.592 Base-Backbone interact. energy: -0.326 local terms energy: -74.312628 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -12.341 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -126.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.152471 (E_RNA) where: Base-Base interactions energy: -53.053 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.062 local terms energy: -73.037370 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -132.263688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.263688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.263688 (E_RNA) where: Base-Base interactions energy: -64.537 where: short stacking energy: -30.390 Base-Backbone interact. energy: 4.286 local terms energy: -72.013436 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -108.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.937396 (E_RNA) where: Base-Base interactions energy: -53.503 where: short stacking energy: -36.664 Base-Backbone interact. energy: 1.822 local terms energy: -57.256515 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -99.468867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.468867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.468867 (E_RNA) where: Base-Base interactions energy: -48.965 where: short stacking energy: -24.616 Base-Backbone interact. energy: -0.480 local terms energy: -50.023807 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -105.259783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.259783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.259783 (E_RNA) where: Base-Base interactions energy: -41.779 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.087 local terms energy: -63.393087 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -6.069 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -82.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.421670 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -21.795 Base-Backbone interact. energy: -0.209 local terms energy: -50.449625 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -82.744254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.744254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.744254 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.107 local terms energy: -52.006811 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -0.875 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -238.577856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.577856 (E_RNA) where: Base-Base interactions energy: -151.129 where: short stacking energy: -70.987 Base-Backbone interact. energy: -0.056 local terms energy: -87.392743 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -239.755800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.755800 (E_RNA) where: Base-Base interactions energy: -149.101 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.020 local terms energy: -90.634770 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -175.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.439275 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.607 local terms energy: -71.486090 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -124.090761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.090761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.090761 (E_RNA) where: Base-Base interactions energy: -50.952 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.057 local terms energy: -73.081077 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -15.231 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -110.774778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.774778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774778 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.041 local terms energy: -62.135367 where: bonds (distance) C4'-P energy: -6.017 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -125.658291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.658291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.658291 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.363 local terms energy: -60.129093 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -6.690 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -104.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.844484 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.138 local terms energy: -56.684063 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -6.894 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -98.476952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.476952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.476952 (E_RNA) where: Base-Base interactions energy: -30.069 where: short stacking energy: -30.069 Base-Backbone interact. energy: -0.519 local terms energy: -67.889331 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -84.363190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.363190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.363190 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.354 local terms energy: -54.133269 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -80.372767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.372767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.372767 (E_RNA) where: Base-Base interactions energy: -24.375 where: short stacking energy: -24.539 Base-Backbone interact. energy: -0.233 local terms energy: -55.765263 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -249.344951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.344951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.344951 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.179 local terms energy: -86.548822 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -236.482655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.482655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.482655 (E_RNA) where: Base-Base interactions energy: -150.266 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.045 local terms energy: -86.171384 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -22.275 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -196.088208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088208 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.008 local terms energy: -76.574553 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -120.844049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844049 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.026 local terms energy: -73.675508 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -116.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448558 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.213 local terms energy: -59.452918 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -97.420585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.420585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420585 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -32.622 Base-Backbone interact. energy: 0.736 local terms energy: -65.533790 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -121.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.597039 (E_RNA) where: Base-Base interactions energy: -58.143 where: short stacking energy: -41.873 Base-Backbone interact. energy: -0.205 local terms energy: -63.248767 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -105.324168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.324168 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.336 local terms energy: -57.782174 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -89.004549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.004549 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -33.216 Base-Backbone interact. energy: -0.068 local terms energy: -49.552854 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -4.118 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -86.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749846 (E_RNA) where: Base-Base interactions energy: -36.606 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.289 local terms energy: -49.855402 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -4.144 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: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -231.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.928133 (E_RNA) where: Base-Base interactions energy: -154.026 where: short stacking energy: -68.467 Base-Backbone interact. energy: -1.260 local terms energy: -76.642885 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -244.022446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.022446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.022446 (E_RNA) where: Base-Base interactions energy: -159.669 where: short stacking energy: -76.349 Base-Backbone interact. energy: 0.926 local terms energy: -85.279844 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -193.639834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.639834 (E_RNA) where: Base-Base interactions energy: -115.175 where: short stacking energy: -68.840 Base-Backbone interact. energy: -0.234 local terms energy: -78.230758 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -128.966952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.966952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.966952 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.283 local terms energy: -63.761569 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -110.543869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.543869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.543869 (E_RNA) where: Base-Base interactions energy: -47.498 where: short stacking energy: -38.172 Base-Backbone interact. energy: -0.561 local terms energy: -62.484704 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -5.801 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: 290 Temperature: 1.150000 Total energy: -118.655940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.655940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.655940 (E_RNA) where: Base-Base interactions energy: -62.743 where: short stacking energy: -48.116 Base-Backbone interact. energy: 0.275 local terms energy: -56.188138 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -99.957464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.957464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.957464 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.936 local terms energy: -44.901963 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: 0.421 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -97.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.137942 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -31.817 Base-Backbone interact. energy: 0.091 local terms energy: -61.472842 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -3.077 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -98.345097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.345097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.345097 (E_RNA) where: Base-Base interactions energy: -31.468 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.014 local terms energy: -66.862668 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -81.000996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.000996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.000996 (E_RNA) where: Base-Base interactions energy: -24.928 where: short stacking energy: -19.630 Base-Backbone interact. energy: 1.577 local terms energy: -57.649113 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -231.135931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.135931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.135931 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.101 local terms energy: -85.709588 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -234.022376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022376 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.948 local terms energy: -82.527926 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -20.583 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -180.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.805885 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.112 local terms energy: -74.079361 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -128.981630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.981630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.981630 (E_RNA) where: Base-Base interactions energy: -55.111 where: short stacking energy: -48.800 Base-Backbone interact. energy: -0.118 local terms energy: -73.753006 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -153.836293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.836293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.836293 (E_RNA) where: Base-Base interactions energy: -72.794 where: short stacking energy: -50.620 Base-Backbone interact. energy: -0.373 local terms energy: -80.669246 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -103.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124381 (E_RNA) where: Base-Base interactions energy: -33.323 where: short stacking energy: -33.323 Base-Backbone interact. energy: -0.116 local terms energy: -69.685850 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -90.920205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.920205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.920205 (E_RNA) where: Base-Base interactions energy: -31.996 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.248 local terms energy: -58.676435 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -94.793991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.793991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.793991 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -28.236 Base-Backbone interact. energy: -0.292 local terms energy: -64.954415 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -94.483195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483195 (E_RNA) where: Base-Base interactions energy: -46.747 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.409 local terms energy: -47.326617 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -85.877276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.877276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.877276 (E_RNA) where: Base-Base interactions energy: -25.725 where: short stacking energy: -24.662 Base-Backbone interact. energy: 0.088 local terms energy: -60.239972 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -234.122495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.122495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.122495 (E_RNA) where: Base-Base interactions energy: -148.164 where: short stacking energy: -69.181 Base-Backbone interact. energy: -1.013 local terms energy: -84.945858 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -21.392 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -235.622010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.622010 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.072 local terms energy: -85.400389 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -165.105466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.105466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.105466 (E_RNA) where: Base-Base interactions energy: -85.854 where: short stacking energy: -46.940 Base-Backbone interact. energy: -0.827 local terms energy: -78.424604 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -11.695 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -129.649991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.649991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.649991 (E_RNA) where: Base-Base interactions energy: -60.563 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.369 local terms energy: -68.718407 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -105.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.804913 (E_RNA) where: Base-Base interactions energy: -42.632 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.437 local terms energy: -62.735289 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -110.279375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279375 (E_RNA) where: Base-Base interactions energy: -48.588 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.363 local terms energy: -61.328126 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -99.108823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.108823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.108823 (E_RNA) where: Base-Base interactions energy: -44.169 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.017 local terms energy: -54.922284 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.439 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -98.459019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.459019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.459019 (E_RNA) where: Base-Base interactions energy: -35.318 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.553 local terms energy: -62.588020 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.864 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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -86.091085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.091085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.091085 (E_RNA) where: Base-Base interactions energy: -19.719 where: short stacking energy: -17.006 Base-Backbone interact. energy: 1.071 local terms energy: -67.442822 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -80.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603686 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -25.893 Base-Backbone interact. energy: 2.105 local terms energy: -53.065630 where: bonds (distance) C4'-P energy: -7.703 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -237.513771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.513771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.513771 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.695 local terms energy: -88.939118 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -224.606738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606738 (E_RNA) where: Base-Base interactions energy: -140.646 where: short stacking energy: -55.767 Base-Backbone interact. energy: -0.148 local terms energy: -83.812502 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -147.885656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.885656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.885656 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.953 local terms energy: -68.258391 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -124.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.722523 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.144 local terms energy: -71.474952 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -150.313216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.313216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.313216 (E_RNA) where: Base-Base interactions energy: -81.833 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.609 local terms energy: -67.871898 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -6.719 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -111.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.454950 (E_RNA) where: Base-Base interactions energy: -56.504 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.154 local terms energy: -54.797638 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -105.766260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766260 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -40.667 Base-Backbone interact. energy: 0.354 local terms energy: -63.448665 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -94.554078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.554078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.554078 (E_RNA) where: Base-Base interactions energy: -43.494 where: short stacking energy: -42.712 Base-Backbone interact. energy: -0.065 local terms energy: -50.994668 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -91.163140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.163140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.163140 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.190 local terms energy: -53.106717 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -85.571283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.571283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.571283 (E_RNA) where: Base-Base interactions energy: -30.105 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.324 local terms energy: -55.141965 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -231.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833861 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.037 local terms energy: -85.783107 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -243.378840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378840 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.443 local terms energy: -87.714524 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.739 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -156.161444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.161444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.161444 (E_RNA) where: Base-Base interactions energy: -83.003 where: short stacking energy: -63.196 Base-Backbone interact. energy: -0.037 local terms energy: -73.120479 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -125.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.287024 (E_RNA) where: Base-Base interactions energy: -50.330 where: short stacking energy: -50.330 Base-Backbone interact. energy: 1.093 local terms energy: -76.049587 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -123.835439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.835439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.835439 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -40.844 Base-Backbone interact. energy: 0.828 local terms energy: -63.345556 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -8.521 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -104.627301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.627301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.627301 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.209 local terms energy: -69.437115 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -7.292 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -117.873286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.873286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.873286 (E_RNA) where: Base-Base interactions energy: -47.638 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.755 local terms energy: -69.479943 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -15.137 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -89.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.662872 (E_RNA) where: Base-Base interactions energy: -35.002 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.420 local terms energy: -55.080711 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.914 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -84.010684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.010684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.010684 (E_RNA) where: Base-Base interactions energy: -32.362 where: short stacking energy: -17.825 Base-Backbone interact. energy: 0.691 local terms energy: -52.339786 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -92.327086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327086 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.282 local terms energy: -57.510976 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -237.523656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.523656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.523656 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -68.267 Base-Backbone interact. energy: 0.591 local terms energy: -85.713423 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -234.123709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.123709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123709 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.598 local terms energy: -84.901282 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -154.058420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.058420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.058420 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.086 local terms energy: -71.521923 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -120.222120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222120 (E_RNA) where: Base-Base interactions energy: -56.374 where: short stacking energy: -48.574 Base-Backbone interact. energy: -0.833 local terms energy: -63.015183 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -122.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.159978 (E_RNA) where: Base-Base interactions energy: -67.167 where: short stacking energy: -34.692 Base-Backbone interact. energy: 2.784 local terms energy: -57.776663 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.299 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -120.276656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.276656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.276656 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -45.233 Base-Backbone interact. energy: -0.061 local terms energy: -69.896406 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -13.054 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -92.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.455624 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -31.751 Base-Backbone interact. energy: -0.802 local terms energy: -59.902954 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -118.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.514470 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -43.258 Base-Backbone interact. energy: 0.143 local terms energy: -63.420684 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -95.480190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.480190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480190 (E_RNA) where: Base-Base interactions energy: -26.823 where: short stacking energy: -20.887 Base-Backbone interact. energy: -0.376 local terms energy: -68.281315 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -6.012 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: 295 Temperature: 1.350000 Total energy: -79.713017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.713017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.713017 (E_RNA) where: Base-Base interactions energy: -21.568 where: short stacking energy: -19.144 Base-Backbone interact. energy: -0.281 local terms energy: -57.863665 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: 2.356 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -229.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.767114 (E_RNA) where: Base-Base interactions energy: -147.157 where: short stacking energy: -72.353 Base-Backbone interact. energy: -0.272 local terms energy: -82.337985 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -223.597176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.597176 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.149 local terms energy: -85.666814 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.865 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -172.855183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.855183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.855183 (E_RNA) where: Base-Base interactions energy: -102.135 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.175 local terms energy: -70.545295 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -117.158983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.158983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.158983 (E_RNA) where: Base-Base interactions energy: -57.532 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.409 local terms energy: -59.218175 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -142.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.811353 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -46.700 Base-Backbone interact. energy: -0.283 local terms energy: -75.886494 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -120.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.339641 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -41.760 Base-Backbone interact. energy: -0.875 local terms energy: -68.436125 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -4.818 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -103.545408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.545408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.545408 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.133 local terms energy: -62.515332 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -108.034445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034445 (E_RNA) where: Base-Base interactions energy: -44.128 where: short stacking energy: -44.128 Base-Backbone interact. energy: -0.280 local terms energy: -63.626438 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -7.483 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -86.738702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738702 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.041 local terms energy: -50.175592 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -86.119257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.119257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.119257 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.266 local terms energy: -46.779382 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -237.958375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.958375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958375 (E_RNA) where: Base-Base interactions energy: -149.669 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.060 local terms energy: -88.229503 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -232.504774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.504774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.504774 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.750 local terms energy: -82.363287 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -168.294298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.294298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.294298 (E_RNA) where: Base-Base interactions energy: -98.960 where: short stacking energy: -52.828 Base-Backbone interact. energy: -1.116 local terms energy: -68.217478 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -147.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.283911 (E_RNA) where: Base-Base interactions energy: -76.694 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.141 local terms energy: -70.448950 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -130.538889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.538889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.538889 (E_RNA) where: Base-Base interactions energy: -56.393 where: short stacking energy: -56.393 Base-Backbone interact. energy: -0.056 local terms energy: -74.090211 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -111.024620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.024620 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -41.219 Base-Backbone interact. energy: -0.170 local terms energy: -69.360338 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -9.909 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -88.984863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.984863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.984863 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -30.764 Base-Backbone interact. energy: -1.269 local terms energy: -56.951265 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -90.989734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.989734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.989734 (E_RNA) where: Base-Base interactions energy: -34.618 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.024 local terms energy: -56.347830 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -86.209968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209968 (E_RNA) where: Base-Base interactions energy: -33.491 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.737 local terms energy: -51.981682 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -96.032523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.032523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.032523 (E_RNA) where: Base-Base interactions energy: -54.899 where: short stacking energy: -43.420 Base-Backbone interact. energy: 3.974 local terms energy: -45.107077 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -247.003739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.003739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.003739 (E_RNA) where: Base-Base interactions energy: -164.466 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.359 local terms energy: -82.179367 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -24.720 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -234.877251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.877251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.877251 (E_RNA) where: Base-Base interactions energy: -151.757 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.472 local terms energy: -82.648267 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -189.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.203967 (E_RNA) where: Base-Base interactions energy: -113.850 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.153 local terms energy: -75.200861 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -151.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888557 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.363 local terms energy: -72.317015 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -114.139205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.139205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.139205 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.194 local terms energy: -67.694231 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -106.943888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.943888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.943888 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.156 local terms energy: -65.228241 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -100.854989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.854989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854989 (E_RNA) where: Base-Base interactions energy: -35.108 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.782 local terms energy: -64.964862 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -120.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266284 (E_RNA) where: Base-Base interactions energy: -60.866 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.411 local terms energy: -58.989519 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -82.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.501399 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -26.471 Base-Backbone interact. energy: 0.208 local terms energy: -54.063093 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -85.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.179663 (E_RNA) where: Base-Base interactions energy: -24.405 where: short stacking energy: -21.004 Base-Backbone interact. energy: -1.120 local terms energy: -59.654496 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 1.363 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -246.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.327119 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.652 local terms energy: -87.476643 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -240.651963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.651963 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.003 local terms energy: -86.453495 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -183.578128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.578128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.578128 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.135 local terms energy: -87.052013 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -17.784 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: 299 Temperature: 1.050000 Total energy: -136.398084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.398084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.398084 (E_RNA) where: Base-Base interactions energy: -67.898 where: short stacking energy: -37.173 Base-Backbone interact. energy: -1.707 local terms energy: -66.793486 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -8.823 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -108.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421969 (E_RNA) where: Base-Base interactions energy: -39.257 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.196 local terms energy: -68.969149 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -109.701761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.701761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.701761 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -34.614 Base-Backbone interact. energy: -0.296 local terms energy: -63.034801 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -98.738218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.738218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.738218 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.269 local terms energy: -53.780432 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -100.171261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.171261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.171261 (E_RNA) where: Base-Base interactions energy: -35.809 where: short stacking energy: -29.194 Base-Backbone interact. energy: -0.255 local terms energy: -64.107511 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -94.018815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.018815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.018815 (E_RNA) where: Base-Base interactions energy: -37.321 where: short stacking energy: -28.676 Base-Backbone interact. energy: -1.058 local terms energy: -55.640147 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -84.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.670483 (E_RNA) where: Base-Base interactions energy: -28.130 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.111 local terms energy: -56.429252 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -238.014337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.014337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014337 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.695 local terms energy: -87.201304 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.005 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -229.987602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.987602 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -71.984 Base-Backbone interact. energy: -0.098 local terms energy: -84.135145 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -201.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.136771 (E_RNA) where: Base-Base interactions energy: -118.249 where: short stacking energy: -62.541 Base-Backbone interact. energy: -0.243 local terms energy: -82.644616 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.723 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: 300 Temperature: 1.050000 Total energy: -128.665075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.665075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.665075 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.157 local terms energy: -63.318347 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -115.926994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.926994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.926994 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -45.609 Base-Backbone interact. energy: -0.015 local terms energy: -70.302281 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -13.599 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -101.294043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.294043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.294043 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.986 local terms energy: -60.506414 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -8.215 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -103.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.385336 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.510 local terms energy: -62.366745 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -8.420 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -85.766626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.766626 (E_RNA) where: Base-Base interactions energy: -28.478 where: short stacking energy: -28.478 Base-Backbone interact. energy: -0.082 local terms energy: -57.207183 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -93.580444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.580444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.580444 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.239 local terms energy: -47.787279 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -93.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.379052 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.224 local terms energy: -58.523728 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -234.569420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.569420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.569420 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.002 local terms energy: -86.730293 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -221.281458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281458 (E_RNA) where: Base-Base interactions energy: -135.624 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.960 local terms energy: -84.696779 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -19.314 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -183.397854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.397854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.397854 (E_RNA) where: Base-Base interactions energy: -103.791 where: short stacking energy: -55.101 Base-Backbone interact. energy: 0.587 local terms energy: -80.193908 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -136.791460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.791460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.791460 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.155 local terms energy: -68.240277 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -114.623663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.623663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.623663 (E_RNA) where: Base-Base interactions energy: -51.283 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.275 local terms energy: -63.616399 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -9.993 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: 301 Temperature: 1.150000 Total energy: -119.603918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.603918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.603918 (E_RNA) where: Base-Base interactions energy: -58.015 where: short stacking energy: -43.586 Base-Backbone interact. energy: 1.338 local terms energy: -62.927552 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -110.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.902129 (E_RNA) where: Base-Base interactions energy: -47.478 where: short stacking energy: -47.478 Base-Backbone interact. energy: 1.084 local terms energy: -64.507792 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -8.150 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -98.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900559 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.338 local terms energy: -61.313487 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.705 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -80.277828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.277828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.277828 (E_RNA) where: Base-Base interactions energy: -28.449 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.145 local terms energy: -51.683472 where: bonds (distance) C4'-P energy: -5.668 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -83.317817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.317817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.317817 (E_RNA) where: Base-Base interactions energy: -33.674 where: short stacking energy: -29.633 Base-Backbone interact. energy: -1.391 local terms energy: -48.252729 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -247.743202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.743202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.743202 (E_RNA) where: Base-Base interactions energy: -158.534 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.455 local terms energy: -88.754323 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -221.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.058192 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.361 local terms energy: -77.371004 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -185.652784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.652784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.652784 (E_RNA) where: Base-Base interactions energy: -111.109 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.028 local terms energy: -74.516239 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -17.380 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -128.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.104003 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.121 local terms energy: -71.471116 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -116.514361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514361 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.282 local terms energy: -66.765255 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -7.554 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: 302 Temperature: 1.150000 Total energy: -93.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721992 (E_RNA) where: Base-Base interactions energy: -27.369 where: short stacking energy: -21.014 Base-Backbone interact. energy: 0.792 local terms energy: -67.145419 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -103.992461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992461 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.072 local terms energy: -61.828523 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -8.047 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -93.962079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.962079 (E_RNA) where: Base-Base interactions energy: -29.483 where: short stacking energy: -29.483 Base-Backbone interact. energy: 0.460 local terms energy: -64.939808 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -101.527236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.527236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.527236 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -32.973 Base-Backbone interact. energy: -1.436 local terms energy: -54.216594 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -85.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085491 (E_RNA) where: Base-Base interactions energy: -43.303 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.231 local terms energy: -41.551273 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: 1.537 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -258.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.237366 (E_RNA) where: Base-Base interactions energy: -165.828 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.064 local terms energy: -92.345916 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -233.614233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.614233 (E_RNA) where: Base-Base interactions energy: -154.699 where: short stacking energy: -72.345 Base-Backbone interact. energy: -1.253 local terms energy: -77.662539 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -20.029 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -187.439242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.439242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.439242 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.042 local terms energy: -75.857389 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -18.166 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -117.735209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.735209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.735209 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.233 local terms energy: -62.190310 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -112.345563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.345563 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.273 local terms energy: -72.357732 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -115.693249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.693249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.693249 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.020 local terms energy: -56.990725 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -94.121691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.121691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.121691 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.118 local terms energy: -58.965978 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -6.112 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -99.889970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.889970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.889970 (E_RNA) where: Base-Base interactions energy: -47.267 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.206 local terms energy: -52.416951 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -89.516839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.516839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.516839 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -43.832 Base-Backbone interact. energy: 0.950 local terms energy: -42.441779 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -77.222833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222833 (E_RNA) where: Base-Base interactions energy: -33.292 where: short stacking energy: -25.389 Base-Backbone interact. energy: -0.314 local terms energy: -43.617274 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -247.558529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.558529 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.252 local terms energy: -88.029894 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -239.931362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.931362 (E_RNA) where: Base-Base interactions energy: -155.488 where: short stacking energy: -71.564 Base-Backbone interact. energy: -0.285 local terms energy: -84.157782 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -182.648593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.648593 (E_RNA) where: Base-Base interactions energy: -111.816 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.206 local terms energy: -70.627062 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -110.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860942 (E_RNA) where: Base-Base interactions energy: -49.302 where: short stacking energy: -21.310 Base-Backbone interact. energy: -0.183 local terms energy: -61.376062 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -115.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.499978 (E_RNA) where: Base-Base interactions energy: -53.307 where: short stacking energy: -48.272 Base-Backbone interact. energy: 3.546 local terms energy: -65.738980 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -12.192 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -113.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.810830 (E_RNA) where: Base-Base interactions energy: -53.935 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.006 local terms energy: -59.870066 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -104.627468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.627468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.627468 (E_RNA) where: Base-Base interactions energy: -40.037 where: short stacking energy: -40.037 Base-Backbone interact. energy: -0.008 local terms energy: -64.582164 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -91.439300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.439300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.439300 (E_RNA) where: Base-Base interactions energy: -41.315 where: short stacking energy: -31.471 Base-Backbone interact. energy: -0.573 local terms energy: -49.552019 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -86.354876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.354876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.354876 (E_RNA) where: Base-Base interactions energy: -29.837 where: short stacking energy: -28.329 Base-Backbone interact. energy: -0.976 local terms energy: -55.542065 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -94.410644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.410644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.410644 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -24.472 Base-Backbone interact. energy: -0.468 local terms energy: -55.730907 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -12.129 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -234.902669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902669 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.687 local terms energy: -88.189914 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -240.761730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761730 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.017 local terms energy: -80.500437 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -197.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288565 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.030 local terms energy: -80.413905 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -127.458681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.458681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.458681 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.080 local terms energy: -66.889669 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -109.993779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.993779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.993779 (E_RNA) where: Base-Base interactions energy: -54.158 where: short stacking energy: -39.929 Base-Backbone interact. energy: 0.712 local terms energy: -56.547673 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -110.959713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.959713 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -35.076 Base-Backbone interact. energy: -1.090 local terms energy: -70.542628 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -101.017950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017950 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -40.857 Base-Backbone interact. energy: -0.244 local terms energy: -59.242932 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -5.084 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -97.546317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.546317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.546317 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.080 local terms energy: -66.838166 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -106.107205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.107205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.107205 (E_RNA) where: Base-Base interactions energy: -57.960 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.306 local terms energy: -47.841175 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -10.269 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -84.846505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.846505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.846505 (E_RNA) where: Base-Base interactions energy: -32.503 where: short stacking energy: -32.503 Base-Backbone interact. energy: 1.239 local terms energy: -53.582298 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -247.277181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.277181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.277181 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.004 local terms energy: -81.606910 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -225.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.737633 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.036 local terms energy: -83.797737 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -198.496330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.496330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.496330 (E_RNA) where: Base-Base interactions energy: -117.201 where: short stacking energy: -59.037 Base-Backbone interact. energy: -1.167 local terms energy: -80.127732 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -127.503776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.503776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.503776 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -46.152 Base-Backbone interact. energy: -1.326 local terms energy: -74.422444 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -125.482269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.482269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.482269 (E_RNA) where: Base-Base interactions energy: -57.153 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.814 local terms energy: -67.515188 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -98.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.906934 (E_RNA) where: Base-Base interactions energy: -41.809 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.317 local terms energy: -56.780655 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -108.823417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.823417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823417 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.083 local terms energy: -66.805849 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.866 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -94.503934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503934 (E_RNA) where: Base-Base interactions energy: -37.781 where: short stacking energy: -34.389 Base-Backbone interact. energy: 3.115 local terms energy: -59.837319 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -93.174561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.174561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.174561 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -30.458 Base-Backbone interact. energy: -0.213 local terms energy: -62.504116 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -3.952 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -97.666847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666847 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.016 local terms energy: -56.255280 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -241.946391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.946391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.946391 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.000 local terms energy: -90.400084 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -231.160601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.160601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160601 (E_RNA) where: Base-Base interactions energy: -142.748 where: short stacking energy: -70.366 Base-Backbone interact. energy: -0.190 local terms energy: -88.223035 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -181.384948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.384948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.384948 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.264 local terms energy: -79.901088 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -114.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.118389 (E_RNA) where: Base-Base interactions energy: -45.161 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.032 local terms energy: -68.924655 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -104.428726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.428726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.428726 (E_RNA) where: Base-Base interactions energy: -33.742 where: short stacking energy: -33.742 Base-Backbone interact. energy: 0.094 local terms energy: -70.781214 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -8.967 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -112.677970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677970 (E_RNA) where: Base-Base interactions energy: -56.772 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.293 local terms energy: -55.613352 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -5.925 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -105.733535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733535 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.336 local terms energy: -66.211313 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -94.868538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.868538 (E_RNA) where: Base-Base interactions energy: -33.016 where: short stacking energy: -33.016 Base-Backbone interact. energy: 0.255 local terms energy: -62.107456 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -81.129931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.129931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.129931 (E_RNA) where: Base-Base interactions energy: -27.073 where: short stacking energy: -27.273 Base-Backbone interact. energy: 0.890 local terms energy: -54.947099 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -89.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372158 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -33.388 Base-Backbone interact. energy: 1.493 local terms energy: -50.341093 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -232.705389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.705389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.705389 (E_RNA) where: Base-Base interactions energy: -144.213 where: short stacking energy: -62.325 Base-Backbone interact. energy: 0.176 local terms energy: -88.668742 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -240.819706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819706 (E_RNA) where: Base-Base interactions energy: -155.604 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.278 local terms energy: -84.937931 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -25.371 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -178.928440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928440 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -51.452 Base-Backbone interact. energy: -0.154 local terms energy: -76.165729 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -131.368047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.368047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.368047 (E_RNA) where: Base-Base interactions energy: -64.608 where: short stacking energy: -44.775 Base-Backbone interact. energy: -0.088 local terms energy: -66.672924 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -112.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.687514 (E_RNA) where: Base-Base interactions energy: -48.383 where: short stacking energy: -46.211 Base-Backbone interact. energy: -0.094 local terms energy: -64.210522 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -102.560383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.560383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560383 (E_RNA) where: Base-Base interactions energy: -46.680 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.116 local terms energy: -55.764510 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -5.109 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -97.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.699733 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.212 local terms energy: -55.822081 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -5.807 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -88.217291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.217291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.217291 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -36.125 Base-Backbone interact. energy: 2.948 local terms energy: -53.758389 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -94.377913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377913 (E_RNA) where: Base-Base interactions energy: -34.620 where: short stacking energy: -25.223 Base-Backbone interact. energy: -0.713 local terms energy: -59.044958 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -88.635759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635759 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -29.531 Base-Backbone interact. energy: -0.290 local terms energy: -56.582461 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -244.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.916826 (E_RNA) where: Base-Base interactions energy: -156.225 where: short stacking energy: -70.243 Base-Backbone interact. energy: -0.092 local terms energy: -88.599788 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -235.967094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.967094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967094 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.101 local terms energy: -85.809545 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -200.539779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.539779 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.052 local terms energy: -84.669944 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -18.948 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -138.562465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.562465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.562465 (E_RNA) where: Base-Base interactions energy: -71.990 where: short stacking energy: -51.756 Base-Backbone interact. energy: -0.771 local terms energy: -65.801822 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -115.774659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.774659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.774659 (E_RNA) where: Base-Base interactions energy: -44.875 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.037 local terms energy: -70.862193 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.087 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -103.051018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.051018 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -29.228 Base-Backbone interact. energy: -1.510 local terms energy: -64.939059 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -107.228230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228230 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -44.994 Base-Backbone interact. energy: -0.023 local terms energy: -59.893264 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -8.781 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -93.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.138118 (E_RNA) where: Base-Base interactions energy: -30.349 where: short stacking energy: -27.846 Base-Backbone interact. energy: 0.530 local terms energy: -63.318888 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -93.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.538609 (E_RNA) where: Base-Base interactions energy: -49.982 where: short stacking energy: -44.385 Base-Backbone interact. energy: 0.622 local terms energy: -44.178479 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: 2.201 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -74.696294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.696294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.696294 (E_RNA) where: Base-Base interactions energy: -19.981 where: short stacking energy: -19.554 Base-Backbone interact. energy: -0.060 local terms energy: -54.655046 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -8.773 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -235.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943850 (E_RNA) where: Base-Base interactions energy: -142.995 where: short stacking energy: -70.106 Base-Backbone interact. energy: 0.382 local terms energy: -93.331562 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -223.649217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.649217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.649217 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.139 local terms energy: -84.334726 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -192.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.936566 (E_RNA) where: Base-Base interactions energy: -121.461 where: short stacking energy: -67.594 Base-Backbone interact. energy: -1.543 local terms energy: -69.931911 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -15.257 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -150.239577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.239577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.239577 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.011 local terms energy: -68.373653 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -14.969 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -115.946871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.946871 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -37.366 Base-Backbone interact. energy: -0.389 local terms energy: -70.846199 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -102.088894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.088894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.088894 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.375 local terms energy: -59.439700 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -100.016790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.016790 (E_RNA) where: Base-Base interactions energy: -49.743 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.137 local terms energy: -50.136685 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -91.956898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.956898 (E_RNA) where: Base-Base interactions energy: -27.416 where: short stacking energy: -26.898 Base-Backbone interact. energy: -0.119 local terms energy: -64.422234 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -87.976715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976715 (E_RNA) where: Base-Base interactions energy: -32.871 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.230 local terms energy: -54.876408 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -82.516382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.516382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.516382 (E_RNA) where: Base-Base interactions energy: -29.495 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.241 local terms energy: -52.781260 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -8.048 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -237.753156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.753156 (E_RNA) where: Base-Base interactions energy: -151.911 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.130 local terms energy: -85.711742 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -21.193 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -206.612886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.612886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.612886 (E_RNA) where: Base-Base interactions energy: -121.921 where: short stacking energy: -68.166 Base-Backbone interact. energy: -0.047 local terms energy: -84.645180 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -236.694040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.694040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.694040 (E_RNA) where: Base-Base interactions energy: -152.617 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.223 local terms energy: -83.854085 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -23.672 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: 311 Temperature: 1.050000 Total energy: -116.299684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.299684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.299684 (E_RNA) where: Base-Base interactions energy: -50.353 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.108 local terms energy: -65.838937 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -135.155679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.155679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.155679 (E_RNA) where: Base-Base interactions energy: -70.823 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.108 local terms energy: -64.224318 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -121.364330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.364330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.364330 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.198 local terms energy: -69.805958 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -105.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.613328 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.014 local terms energy: -60.226884 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -10.976 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -96.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.490248 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.029 local terms energy: -51.698715 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -88.535604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.535604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.535604 (E_RNA) where: Base-Base interactions energy: -38.168 where: short stacking energy: -36.501 Base-Backbone interact. energy: -0.758 local terms energy: -49.609724 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -92.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.145413 (E_RNA) where: Base-Base interactions energy: -34.897 where: short stacking energy: -34.436 Base-Backbone interact. energy: -1.014 local terms energy: -56.234385 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -249.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.323680 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.415 local terms energy: -90.062667 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -201.919449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.919449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919449 (E_RNA) where: Base-Base interactions energy: -120.979 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.772 local terms energy: -80.168253 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -223.823703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823703 (E_RNA) where: Base-Base interactions energy: -143.859 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.487 local terms energy: -79.477948 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -128.859167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.859167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.859167 (E_RNA) where: Base-Base interactions energy: -62.058 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.801 local terms energy: -66.000440 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -135.448398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.448398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.448398 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -49.441 Base-Backbone interact. energy: 0.444 local terms energy: -75.000040 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -105.801123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.801123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.801123 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -36.617 Base-Backbone interact. energy: 0.338 local terms energy: -56.586714 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -12.717 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -97.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.421097 (E_RNA) where: Base-Base interactions energy: -49.034 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.345 local terms energy: -48.042505 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -99.389799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.389799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.389799 (E_RNA) where: Base-Base interactions energy: -40.946 where: short stacking energy: -35.940 Base-Backbone interact. energy: 0.734 local terms energy: -59.178311 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -4.228 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -117.042090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.042090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.042090 (E_RNA) where: Base-Base interactions energy: -52.762 where: short stacking energy: -49.190 Base-Backbone interact. energy: -0.524 local terms energy: -63.756799 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -86.348915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.348915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.348915 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -20.161 Base-Backbone interact. energy: -0.186 local terms energy: -50.375203 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -248.979200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979200 (E_RNA) where: Base-Base interactions energy: -162.273 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.003 local terms energy: -86.702988 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -226.078961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.078961 (E_RNA) where: Base-Base interactions energy: -138.786 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.684 local terms energy: -86.608471 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -201.876903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.876903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.876903 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.001 local terms energy: -85.708451 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -134.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.612441 (E_RNA) where: Base-Base interactions energy: -72.642 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.066 local terms energy: -61.904507 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -7.164 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: 313 Temperature: 1.100000 Total energy: -119.267556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.267556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.267556 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -42.586 Base-Backbone interact. energy: -0.145 local terms energy: -71.047781 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -119.481621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.481621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.481621 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -47.225 Base-Backbone interact. energy: 0.591 local terms energy: -68.460379 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -10.979 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -106.114379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.114379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114379 (E_RNA) where: Base-Base interactions energy: -42.321 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.143 local terms energy: -63.649542 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -92.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.311817 (E_RNA) where: Base-Base interactions energy: -28.974 where: short stacking energy: -28.974 Base-Backbone interact. energy: -1.108 local terms energy: -62.229952 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -93.544210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.544210 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.428 local terms energy: -55.727033 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -94.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.526872 (E_RNA) where: Base-Base interactions energy: -41.774 where: short stacking energy: -38.304 Base-Backbone interact. energy: -0.017 local terms energy: -52.736594 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -252.272413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.272413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.272413 (E_RNA) where: Base-Base interactions energy: -162.713 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.121 local terms energy: -89.438198 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -25.444 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -234.622808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.622808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.622808 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -62.933 Base-Backbone interact. energy: -1.409 local terms energy: -86.512101 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -205.248857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.248857 (E_RNA) where: Base-Base interactions energy: -120.343 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.011 local terms energy: -84.895319 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -128.601210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.601210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.601210 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.145 local terms energy: -73.027666 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -113.284486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284486 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.159 local terms energy: -65.692978 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -107.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.148573 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -34.786 Base-Backbone interact. energy: 0.308 local terms energy: -67.654873 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -93.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.961934 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -30.536 Base-Backbone interact. energy: -0.061 local terms energy: -52.716831 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -98.781128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.781128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.781128 (E_RNA) where: Base-Base interactions energy: -46.693 where: short stacking energy: -32.098 Base-Backbone interact. energy: 0.960 local terms energy: -53.047696 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -93.839507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839507 (E_RNA) where: Base-Base interactions energy: -31.270 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.314 local terms energy: -62.255807 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -6.331 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -102.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484466 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -35.767 Base-Backbone interact. energy: -1.029 local terms energy: -55.332580 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -247.845503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.845503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.845503 (E_RNA) where: Base-Base interactions energy: -155.642 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.043 local terms energy: -92.159835 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -228.670181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.670181 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -58.993 Base-Backbone interact. energy: -0.435 local terms energy: -86.823549 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -205.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428522 (E_RNA) where: Base-Base interactions energy: -126.532 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.123 local terms energy: -78.773851 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -129.702913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.702913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.702913 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.007 local terms energy: -66.000060 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -9.652 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -100.942690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.942690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.942690 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.124 local terms energy: -57.367649 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -98.574725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.574725 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -44.707 Base-Backbone interact. energy: -0.247 local terms energy: -53.255640 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -96.634023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.634023 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -29.313 Base-Backbone interact. energy: 0.764 local terms energy: -54.622082 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -4.250 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -112.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.148163 (E_RNA) where: Base-Base interactions energy: -51.111 where: short stacking energy: -47.422 Base-Backbone interact. energy: 1.980 local terms energy: -63.017029 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -85.890925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.890925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.890925 (E_RNA) where: Base-Base interactions energy: -28.523 where: short stacking energy: -27.708 Base-Backbone interact. energy: -0.285 local terms energy: -57.082218 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -80.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.661761 (E_RNA) where: Base-Base interactions energy: -17.121 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.140 local terms energy: -63.401047 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -244.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.358363 (E_RNA) where: Base-Base interactions energy: -158.513 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.015 local terms energy: -85.830759 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -227.233080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.233080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.233080 (E_RNA) where: Base-Base interactions energy: -154.984 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.102 local terms energy: -72.146428 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -22.901 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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -207.833338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.833338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833338 (E_RNA) where: Base-Base interactions energy: -127.102 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.006 local terms energy: -80.724637 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -114.270206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.270206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.270206 (E_RNA) where: Base-Base interactions energy: -43.254 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.145 local terms energy: -70.870506 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -119.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171085 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.294 local terms energy: -73.128799 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -107.886949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.886949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.886949 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.174 local terms energy: -67.073231 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -95.371819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.371819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371819 (E_RNA) where: Base-Base interactions energy: -37.008 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.468 local terms energy: -57.895991 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -6.214 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -105.174814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.174814 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.387 local terms energy: -54.737686 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -87.661012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.661012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.661012 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.525 local terms energy: -55.171069 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -8.437 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -89.447895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.447895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.447895 (E_RNA) where: Base-Base interactions energy: -29.221 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.090 local terms energy: -60.136852 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -246.679360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.679360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.679360 (E_RNA) where: Base-Base interactions energy: -157.491 where: short stacking energy: -72.653 Base-Backbone interact. energy: -0.095 local terms energy: -89.093741 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -217.108278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.108278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.108278 (E_RNA) where: Base-Base interactions energy: -139.604 where: short stacking energy: -72.602 Base-Backbone interact. energy: 0.142 local terms energy: -77.646870 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -228.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.786465 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.100 local terms energy: -81.754517 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -21.053 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: 317 Temperature: 1.050000 Total energy: -143.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.222082 (E_RNA) where: Base-Base interactions energy: -71.798 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.146 local terms energy: -71.278739 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -119.718189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718189 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.467 local terms energy: -73.684168 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -103.057874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.057874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.057874 (E_RNA) where: Base-Base interactions energy: -49.595 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.305 local terms energy: -53.158414 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -102.269164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269164 (E_RNA) where: Base-Base interactions energy: -38.751 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.198 local terms energy: -63.320044 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -90.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.164612 (E_RNA) where: Base-Base interactions energy: -30.111 where: short stacking energy: -29.339 Base-Backbone interact. energy: -0.615 local terms energy: -59.439113 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -92.988137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.988137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.988137 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -34.642 Base-Backbone interact. energy: -0.292 local terms energy: -56.618240 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -3.663 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -80.258367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.258367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.258367 (E_RNA) where: Base-Base interactions energy: -30.656 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.104 local terms energy: -49.498732 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -229.033721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033721 (E_RNA) where: Base-Base interactions energy: -142.556 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.772 local terms energy: -85.705857 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -24.643 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -226.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744129 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -59.089 Base-Backbone interact. energy: 0.672 local terms energy: -81.454324 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -221.543747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.543747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.543747 (E_RNA) where: Base-Base interactions energy: -140.058 where: short stacking energy: -61.836 Base-Backbone interact. energy: -1.317 local terms energy: -80.168894 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -20.843 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -131.992057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.992057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.992057 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.094 local terms energy: -69.239053 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -104.149124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.149124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149124 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -26.686 Base-Backbone interact. energy: -0.192 local terms energy: -69.801845 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -112.874099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.874099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.874099 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.448 local terms energy: -67.549440 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -7.814 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -93.766385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766385 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.090 local terms energy: -60.794949 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -129.857727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.857727 (E_RNA) where: Base-Base interactions energy: -58.127 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.017 local terms energy: -71.713323 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -12.895 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -84.595572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.595572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.595572 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.265 local terms energy: -45.506406 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.173 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -74.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.951418 (E_RNA) where: Base-Base interactions energy: -27.016 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.328 local terms energy: -47.607327 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -229.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989706 (E_RNA) where: Base-Base interactions energy: -138.102 where: short stacking energy: -70.672 Base-Backbone interact. energy: -1.334 local terms energy: -90.553612 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -239.928073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.928073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.928073 (E_RNA) where: Base-Base interactions energy: -150.080 where: short stacking energy: -72.750 Base-Backbone interact. energy: -0.045 local terms energy: -89.802397 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -245.897850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.897850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.897850 (E_RNA) where: Base-Base interactions energy: -158.292 where: short stacking energy: -74.135 Base-Backbone interact. energy: -0.313 local terms energy: -87.293070 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -122.415419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.415419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.415419 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.003 local terms energy: -73.718860 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -116.211593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.211593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.211593 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.543 local terms energy: -59.959917 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -98.353195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.353195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.353195 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.274 local terms energy: -57.252450 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -4.788 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -103.973086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.973086 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -40.948 Base-Backbone interact. energy: -1.067 local terms energy: -56.613350 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -92.786930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.786930 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -41.986 Base-Backbone interact. energy: 1.905 local terms energy: -49.953275 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -81.976862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.976862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.976862 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -20.836 Base-Backbone interact. energy: -0.453 local terms energy: -53.879782 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -89.638553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.638553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.638553 (E_RNA) where: Base-Base interactions energy: -32.319 where: short stacking energy: -32.275 Base-Backbone interact. energy: 2.262 local terms energy: -59.581246 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -257.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158797 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.043 local terms energy: -95.080162 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -210.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.474353 (E_RNA) where: Base-Base interactions energy: -129.239 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.394 local terms energy: -80.841110 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -18.496 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -230.779289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.779289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.779289 (E_RNA) where: Base-Base interactions energy: -151.194 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.018 local terms energy: -79.567180 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -120.821245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.821245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.821245 (E_RNA) where: Base-Base interactions energy: -52.775 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.003 local terms energy: -68.043661 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -12.843 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -120.872137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.872137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872137 (E_RNA) where: Base-Base interactions energy: -52.073 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.110 local terms energy: -68.689049 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -123.666272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.666272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666272 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.307 local terms energy: -54.549036 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -0.952 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -102.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118810 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -37.248 Base-Backbone interact. energy: 0.003 local terms energy: -57.726413 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -5.989 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -80.883158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.883158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.883158 (E_RNA) where: Base-Base interactions energy: -38.201 where: short stacking energy: -21.001 Base-Backbone interact. energy: 0.862 local terms energy: -43.543976 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -82.938976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.938976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.938976 (E_RNA) where: Base-Base interactions energy: -28.406 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.785 local terms energy: -53.748010 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -4.295 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -94.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.923592 (E_RNA) where: Base-Base interactions energy: -46.953 where: short stacking energy: -40.332 Base-Backbone interact. energy: -0.060 local terms energy: -47.910708 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -1.684 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -249.960906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.960906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.960906 (E_RNA) where: Base-Base interactions energy: -161.972 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.001 local terms energy: -87.988182 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -241.644373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.644373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.644373 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.023 local terms energy: -80.121022 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -204.149838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.149838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.149838 (E_RNA) where: Base-Base interactions energy: -127.336 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.046 local terms energy: -76.768321 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -125.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.630467 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -37.381 Base-Backbone interact. energy: -0.208 local terms energy: -63.499124 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -128.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703128 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.149 local terms energy: -79.117707 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -122.555104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.555104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.555104 (E_RNA) where: Base-Base interactions energy: -50.159 where: short stacking energy: -30.842 Base-Backbone interact. energy: 0.534 local terms energy: -72.930000 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -102.694302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.694302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.694302 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.080 local terms energy: -64.762515 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -105.269469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.269469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.269469 (E_RNA) where: Base-Base interactions energy: -50.469 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.054 local terms energy: -54.746981 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -5.427 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -79.466690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.466690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.466690 (E_RNA) where: Base-Base interactions energy: -28.656 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.160 local terms energy: -50.650514 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -86.238657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.238657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.238657 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -25.160 Base-Backbone interact. energy: -2.803 local terms energy: -56.259889 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -242.686363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.686363 (E_RNA) where: Base-Base interactions energy: -149.709 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.001 local terms energy: -92.976483 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -232.641453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.641453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.641453 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.353 local terms energy: -84.298126 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -22.371 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -214.134027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.134027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.134027 (E_RNA) where: Base-Base interactions energy: -134.520 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.016 local terms energy: -79.598379 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.402 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: 322 Temperature: 1.050000 Total energy: -117.781800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.781800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.781800 (E_RNA) where: Base-Base interactions energy: -46.680 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.558 local terms energy: -70.543804 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -112.191604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.191604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.191604 (E_RNA) where: Base-Base interactions energy: -52.644 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.141 local terms energy: -59.405903 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.682 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -103.124136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.124136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124136 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -42.426 Base-Backbone interact. energy: 0.820 local terms energy: -58.658459 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -104.525900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525900 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.132 local terms energy: -59.036571 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -85.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.451676 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.214 local terms energy: -53.988202 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -77.395060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.395060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.395060 (E_RNA) where: Base-Base interactions energy: -29.598 where: short stacking energy: -26.512 Base-Backbone interact. energy: -0.137 local terms energy: -47.660077 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -84.982444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982444 (E_RNA) where: Base-Base interactions energy: -28.181 where: short stacking energy: -26.233 Base-Backbone interact. energy: -0.597 local terms energy: -56.205048 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -235.965841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.965841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.965841 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.047 local terms energy: -84.681724 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.907 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -229.160660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.160660 (E_RNA) where: Base-Base interactions energy: -143.922 where: short stacking energy: -61.266 Base-Backbone interact. energy: -0.035 local terms energy: -85.203350 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -23.794 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: 323 Temperature: 1.000000 Total energy: -209.552140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552140 (E_RNA) where: Base-Base interactions energy: -125.494 where: short stacking energy: -69.969 Base-Backbone interact. energy: -0.122 local terms energy: -83.936008 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -22.081 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: 323 Temperature: 1.050000 Total energy: -128.690456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.690456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.690456 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.230 local terms energy: -77.648598 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -137.790457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.790457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.790457 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.862 local terms energy: -63.511963 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -112.821306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821306 (E_RNA) where: Base-Base interactions energy: -52.455 where: short stacking energy: -46.173 Base-Backbone interact. energy: -1.032 local terms energy: -59.334605 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -12.017 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -104.123508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.123508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.123508 (E_RNA) where: Base-Base interactions energy: -39.494 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.051 local terms energy: -64.578538 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -94.999935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.999935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999935 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -31.301 Base-Backbone interact. energy: -0.389 local terms energy: -61.823152 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -89.887373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.887373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.887373 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.971 local terms energy: -52.053300 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -2.522 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -84.749972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.749972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.749972 (E_RNA) where: Base-Base interactions energy: -36.110 where: short stacking energy: -36.110 Base-Backbone interact. energy: -0.051 local terms energy: -48.589530 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -240.376643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.376643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.376643 (E_RNA) where: Base-Base interactions energy: -148.935 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.088 local terms energy: -91.354195 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -22.005 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -225.319488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.319488 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.022 local terms energy: -82.428387 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -21.441 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -203.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728636 (E_RNA) where: Base-Base interactions energy: -121.021 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.034 local terms energy: -82.674232 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -113.209315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.209315 (E_RNA) where: Base-Base interactions energy: -44.956 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.015 local terms energy: -68.237573 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -129.504341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504341 (E_RNA) where: Base-Base interactions energy: -60.390 where: short stacking energy: -49.590 Base-Backbone interact. energy: -0.059 local terms energy: -69.055697 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -106.415006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.415006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.415006 (E_RNA) where: Base-Base interactions energy: -40.116 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.177 local terms energy: -66.122105 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -97.852449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.852449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.852449 (E_RNA) where: Base-Base interactions energy: -37.977 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.264 local terms energy: -59.611384 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -4.805 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: 324 Temperature: 1.250000 Total energy: -88.381604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.381604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.381604 (E_RNA) where: Base-Base interactions energy: -30.862 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.158 local terms energy: -57.362262 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -93.776498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.776498 (E_RNA) where: Base-Base interactions energy: -41.511 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.099 local terms energy: -52.166169 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -104.328912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328912 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.565 local terms energy: -59.402807 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -248.743252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.743252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.743252 (E_RNA) where: Base-Base interactions energy: -159.704 where: short stacking energy: -71.735 Base-Backbone interact. energy: 2.211 local terms energy: -91.249818 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.639 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -226.162148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162148 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.058 local terms energy: -88.277821 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -210.307173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.307173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.307173 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -59.651 Base-Backbone interact. energy: -0.017 local terms energy: -82.558432 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -121.553240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.553240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.553240 (E_RNA) where: Base-Base interactions energy: -49.473 where: short stacking energy: -46.505 Base-Backbone interact. energy: -0.136 local terms energy: -71.944205 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -100.284308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284308 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -32.753 Base-Backbone interact. energy: -0.168 local terms energy: -61.550529 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -8.213 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -120.918314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.918314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.918314 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -29.478 Base-Backbone interact. energy: -1.082 local terms energy: -58.248237 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -103.708992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.708992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.708992 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.005 local terms energy: -61.805363 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -98.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.435451 (E_RNA) where: Base-Base interactions energy: -38.866 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.142 local terms energy: -59.711168 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -6.166 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -89.839881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.839881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839881 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -26.553 Base-Backbone interact. energy: 0.231 local terms energy: -57.204188 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -75.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.555117 (E_RNA) where: Base-Base interactions energy: -30.543 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.269 local terms energy: -44.743725 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -0.070 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -250.290701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.290701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.290701 (E_RNA) where: Base-Base interactions energy: -171.715 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.005 local terms energy: -78.570751 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -238.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.778738 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.047 local terms energy: -90.065796 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -195.304496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.304496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.304496 (E_RNA) where: Base-Base interactions energy: -115.907 where: short stacking energy: -56.890 Base-Backbone interact. energy: -1.129 local terms energy: -78.268708 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -114.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.528888 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.114 local terms energy: -65.540748 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -119.227638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.227638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.227638 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.176 local terms energy: -60.736431 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -101.246374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.246374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.246374 (E_RNA) where: Base-Base interactions energy: -40.224 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.011 local terms energy: -61.011233 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -103.999783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.999783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.999783 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.006 local terms energy: -68.156064 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -11.176 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -85.460276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460276 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.277 local terms energy: -53.167920 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -102.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.775958 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -23.683 Base-Backbone interact. energy: 0.938 local terms energy: -50.128412 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: 0.776 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -81.516070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.516070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.516070 (E_RNA) where: Base-Base interactions energy: -34.104 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.615 local terms energy: -46.796895 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -232.717856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.717856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.717856 (E_RNA) where: Base-Base interactions energy: -150.706 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.133 local terms energy: -81.879185 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -243.690658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.690658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.690658 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.052 local terms energy: -84.221100 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -206.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.147655 (E_RNA) where: Base-Base interactions energy: -126.853 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.111 local terms energy: -79.183528 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -119.382578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382578 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.041 local terms energy: -64.509958 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -110.654952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.654952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.654952 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.138 local terms energy: -67.293190 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -97.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.841559 (E_RNA) where: Base-Base interactions energy: -36.465 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.356 local terms energy: -61.020519 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -4.152 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -101.853598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.853598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.853598 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.405 local terms energy: -67.022780 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -109.128652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.128652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.128652 (E_RNA) where: Base-Base interactions energy: -47.262 where: short stacking energy: -47.262 Base-Backbone interact. energy: 1.211 local terms energy: -63.077472 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -5.736 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -86.806075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.806075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.806075 (E_RNA) where: Base-Base interactions energy: -40.438 where: short stacking energy: -29.227 Base-Backbone interact. energy: 0.639 local terms energy: -47.006876 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -88.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.431760 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.106 local terms energy: -47.187250 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -1.324 tors. eta vs tors. theta energy: -1.294 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -249.175663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175663 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.052 local terms energy: -87.217013 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -237.431921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.431921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.431921 (E_RNA) where: Base-Base interactions energy: -147.836 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.047 local terms energy: -89.549177 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -196.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.992429 (E_RNA) where: Base-Base interactions energy: -117.475 where: short stacking energy: -63.563 Base-Backbone interact. energy: -1.228 local terms energy: -78.289248 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -17.103 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -133.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.144135 (E_RNA) where: Base-Base interactions energy: -58.927 where: short stacking energy: -54.162 Base-Backbone interact. energy: -0.002 local terms energy: -74.215572 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -16.997 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -117.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.990183 (E_RNA) where: Base-Base interactions energy: -47.885 where: short stacking energy: -47.885 Base-Backbone interact. energy: 0.098 local terms energy: -70.202952 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -98.190650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.190650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.190650 (E_RNA) where: Base-Base interactions energy: -40.406 where: short stacking energy: -39.763 Base-Backbone interact. energy: 0.149 local terms energy: -57.933797 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -110.366064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.366064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.366064 (E_RNA) where: Base-Base interactions energy: -45.991 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.033 local terms energy: -64.342049 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -98.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.398379 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -26.869 Base-Backbone interact. energy: -0.146 local terms energy: -57.981877 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -2.834 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -79.354331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.354331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.354331 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.386 local terms energy: -48.584568 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -95.895318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.895318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.895318 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.843 local terms energy: -49.212844 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -252.875037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.875037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.875037 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.422 local terms energy: -94.440594 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -222.207591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.207591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.207591 (E_RNA) where: Base-Base interactions energy: -134.163 where: short stacking energy: -72.862 Base-Backbone interact. energy: -0.005 local terms energy: -88.039375 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -188.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789820 (E_RNA) where: Base-Base interactions energy: -105.529 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.967 local terms energy: -82.293454 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.857 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -119.738034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738034 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.051 local terms energy: -64.161326 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -111.799168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.799168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.799168 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.167 local terms energy: -63.532480 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.524 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -102.885498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.885498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.885498 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.122 local terms energy: -61.869968 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -109.167341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167341 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.174 local terms energy: -69.153002 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -91.307593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.307593 (E_RNA) where: Base-Base interactions energy: -27.314 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.242 local terms energy: -63.751688 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -92.414328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414328 (E_RNA) where: Base-Base interactions energy: -38.124 where: short stacking energy: -32.064 Base-Backbone interact. energy: 4.521 local terms energy: -58.811545 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -1.648 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -84.699731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.699731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.699731 (E_RNA) where: Base-Base interactions energy: -28.007 where: short stacking energy: -27.840 Base-Backbone interact. energy: -0.348 local terms energy: -56.344917 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -12.380 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -243.266202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.266202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.266202 (E_RNA) where: Base-Base interactions energy: -146.121 where: short stacking energy: -69.238 Base-Backbone interact. energy: -1.130 local terms energy: -96.014810 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -233.124309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.124309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.124309 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -58.197 Base-Backbone interact. energy: -1.085 local terms energy: -84.792899 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -193.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.632222 (E_RNA) where: Base-Base interactions energy: -117.451 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.003 local terms energy: -76.177655 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -15.604 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -119.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.298003 (E_RNA) where: Base-Base interactions energy: -50.466 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.089 local terms energy: -68.742523 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -7.135 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -105.369474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.369474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.369474 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -43.831 Base-Backbone interact. energy: -0.107 local terms energy: -57.558118 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -106.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820972 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -40.476 Base-Backbone interact. energy: -0.335 local terms energy: -66.010250 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -96.270341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.270341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.270341 (E_RNA) where: Base-Base interactions energy: -34.086 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.033 local terms energy: -62.151262 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -98.600640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.600640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.600640 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.357 local terms energy: -57.681836 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 0.551 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -97.968812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.968812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.968812 (E_RNA) where: Base-Base interactions energy: -43.910 where: short stacking energy: -32.857 Base-Backbone interact. energy: 0.768 local terms energy: -54.826318 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -2.531 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -85.861689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.861689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.861689 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -33.119 Base-Backbone interact. energy: 1.161 local terms energy: -42.835194 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -248.368860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.368860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.368860 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.000 local terms energy: -95.771290 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -214.076994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.076994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076994 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.038 local terms energy: -84.891041 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -21.889 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -228.595745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.595745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595745 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.486 local terms energy: -83.619817 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -137.409977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.409977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.409977 (E_RNA) where: Base-Base interactions energy: -61.436 where: short stacking energy: -52.389 Base-Backbone interact. energy: 0.067 local terms energy: -76.041016 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -115.887231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.887231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.887231 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -52.191 Base-Backbone interact. energy: -0.049 local terms energy: -63.647253 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.740 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -110.656042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.656042 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.341 local terms energy: -64.243795 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -96.402102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.402102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.402102 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.089 local terms energy: -60.536663 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.187 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -88.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.686532 (E_RNA) where: Base-Base interactions energy: -33.397 where: short stacking energy: -33.397 Base-Backbone interact. energy: 1.711 local terms energy: -56.999684 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -6.475 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -98.868433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.868433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.868433 (E_RNA) where: Base-Base interactions energy: -39.509 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.694 local terms energy: -58.665561 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -90.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493838 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.616 local terms energy: -59.832387 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -235.146446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.146446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.146446 (E_RNA) where: Base-Base interactions energy: -141.829 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.033 local terms energy: -93.284364 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -212.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.792826 (E_RNA) where: Base-Base interactions energy: -133.582 where: short stacking energy: -75.833 Base-Backbone interact. energy: -0.571 local terms energy: -78.640521 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -228.206899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.206899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206899 (E_RNA) where: Base-Base interactions energy: -151.263 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.042 local terms energy: -76.901732 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -122.857709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.857709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.857709 (E_RNA) where: Base-Base interactions energy: -49.746 where: short stacking energy: -49.746 Base-Backbone interact. energy: -0.125 local terms energy: -72.987064 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -118.299121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.299121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.299121 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.055 local terms energy: -65.028828 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -8.654 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -101.653150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.653150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.653150 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.140 local terms energy: -57.270063 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -95.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.700720 (E_RNA) where: Base-Base interactions energy: -37.479 where: short stacking energy: -31.972 Base-Backbone interact. energy: 0.761 local terms energy: -58.982988 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -3.419 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -100.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.250402 (E_RNA) where: Base-Base interactions energy: -31.399 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.135 local terms energy: -68.715634 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -82.966108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.966108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.966108 (E_RNA) where: Base-Base interactions energy: -31.255 where: short stacking energy: -19.716 Base-Backbone interact. energy: -0.473 local terms energy: -51.237934 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -7.931 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -80.242722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.242722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.242722 (E_RNA) where: Base-Base interactions energy: -30.757 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.137 local terms energy: -49.348363 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -233.872028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.872028 (E_RNA) where: Base-Base interactions energy: -144.481 where: short stacking energy: -80.788 Base-Backbone interact. energy: -1.894 local terms energy: -87.496222 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -225.589889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.589889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589889 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -69.252 Base-Backbone interact. energy: 0.148 local terms energy: -85.665157 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -208.428884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.428884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.428884 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.421 local terms energy: -80.298368 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -20.517 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -130.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.563164 (E_RNA) where: Base-Base interactions energy: -53.454 where: short stacking energy: -53.454 Base-Backbone interact. energy: -0.207 local terms energy: -76.901687 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -12.455 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -112.242143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.242143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.242143 (E_RNA) where: Base-Base interactions energy: -42.626 where: short stacking energy: -42.626 Base-Backbone interact. energy: -0.043 local terms energy: -69.572823 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -104.794032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.794032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.794032 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.136 local terms energy: -62.189463 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -91.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.799870 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -28.799 Base-Backbone interact. energy: -1.046 local terms energy: -56.023591 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -104.914425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.914425 (E_RNA) where: Base-Base interactions energy: -45.584 where: short stacking energy: -39.359 Base-Backbone interact. energy: -0.125 local terms energy: -59.205449 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.986 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -92.182961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.182961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.182961 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.162 local terms energy: -51.225995 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -92.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.419205 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -26.399 Base-Backbone interact. energy: 0.180 local terms energy: -54.050918 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -6.464 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -246.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.358959 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.080 local terms energy: -95.404016 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -25.360 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -227.245296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.245296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245296 (E_RNA) where: Base-Base interactions energy: -138.653 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.011 local terms energy: -88.581511 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -211.227808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.227808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.227808 (E_RNA) where: Base-Base interactions energy: -126.752 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.028 local terms energy: -84.447032 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -109.731011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.731011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.731011 (E_RNA) where: Base-Base interactions energy: -42.321 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.451 local terms energy: -66.959031 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -126.056499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.056499 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.876 local terms energy: -71.743150 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -106.533647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.533647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533647 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.105 local terms energy: -60.895349 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -6.175 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -103.921390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.921390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.921390 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.132 local terms energy: -54.263301 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -100.550632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.550632 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.035 local terms energy: -57.713005 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -1.811 tors. eta vs tors. theta energy: -9.801 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -86.981206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981206 (E_RNA) where: Base-Base interactions energy: -32.533 where: short stacking energy: -29.272 Base-Backbone interact. energy: -0.961 local terms energy: -53.487881 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -81.300028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.300028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.300028 (E_RNA) where: Base-Base interactions energy: -26.584 where: short stacking energy: -27.384 Base-Backbone interact. energy: 0.473 local terms energy: -55.188837 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -2.551 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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -243.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.648282 (E_RNA) where: Base-Base interactions energy: -157.601 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.002 local terms energy: -86.045776 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -223.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.198879 (E_RNA) where: Base-Base interactions energy: -141.769 where: short stacking energy: -70.411 Base-Backbone interact. energy: -1.785 local terms energy: -79.644626 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -234.061165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.061165 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.285 local terms energy: -87.760624 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -120.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.951838 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -50.882 Base-Backbone interact. energy: 0.354 local terms energy: -65.852651 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -118.896015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.896015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.896015 (E_RNA) where: Base-Base interactions energy: -46.593 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.227 local terms energy: -72.076039 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -133.191176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191176 (E_RNA) where: Base-Base interactions energy: -67.289 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.016 local terms energy: -65.886535 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -13.057 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -104.415740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415740 (E_RNA) where: Base-Base interactions energy: -49.097 where: short stacking energy: -47.607 Base-Backbone interact. energy: 0.120 local terms energy: -55.438109 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -3.170 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -103.707713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.707713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707713 (E_RNA) where: Base-Base interactions energy: -46.150 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.813 local terms energy: -56.744887 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -4.830 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -93.581837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.581837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581837 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -22.494 Base-Backbone interact. energy: -0.594 local terms energy: -50.917958 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -7.019 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -84.592713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.592713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.592713 (E_RNA) where: Base-Base interactions energy: -26.448 where: short stacking energy: -26.448 Base-Backbone interact. energy: -0.145 local terms energy: -57.998964 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -237.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.928483 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.498 local terms energy: -92.608564 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -231.708026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.708026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.708026 (E_RNA) where: Base-Base interactions energy: -143.354 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.051 local terms energy: -88.302956 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -218.272330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.272330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.272330 (E_RNA) where: Base-Base interactions energy: -137.155 where: short stacking energy: -69.018 Base-Backbone interact. energy: 0.758 local terms energy: -81.875394 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -19.149 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -121.363814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.363814 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.011 local terms energy: -78.627350 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -10.637 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -119.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.594559 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -26.994 Base-Backbone interact. energy: -0.480 local terms energy: -66.875269 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -113.101174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.101174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.101174 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.637 local terms energy: -59.247808 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -95.603570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603570 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -30.483 Base-Backbone interact. energy: 0.391 local terms energy: -63.555144 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -6.626 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -94.671417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.671417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.671417 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.161 local terms energy: -54.305540 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.113534 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.070 local terms energy: -61.795256 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -101.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.936114 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.154 local terms energy: -69.852084 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -8.564 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -238.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.184980 (E_RNA) where: Base-Base interactions energy: -149.702 where: short stacking energy: -66.227 Base-Backbone interact. energy: 0.481 local terms energy: -88.964103 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -228.882462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.882462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882462 (E_RNA) where: Base-Base interactions energy: -145.739 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.385 local terms energy: -82.758435 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -203.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.338911 (E_RNA) where: Base-Base interactions energy: -122.408 where: short stacking energy: -65.634 Base-Backbone interact. energy: -1.400 local terms energy: -79.531121 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -140.738402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.738402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.738402 (E_RNA) where: Base-Base interactions energy: -70.838 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.701 local terms energy: -69.199150 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -116.096962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.096962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.096962 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.136 local terms energy: -64.144690 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -96.557066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.557066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.557066 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -40.626 Base-Backbone interact. energy: 0.522 local terms energy: -56.452481 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -6.931 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -102.869845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.869845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.869845 (E_RNA) where: Base-Base interactions energy: -45.033 where: short stacking energy: -25.132 Base-Backbone interact. energy: 2.092 local terms energy: -59.928350 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -1.818 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -107.879578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879578 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -32.952 Base-Backbone interact. energy: -0.135 local terms energy: -63.371636 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.146 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -87.262757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.262757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.262757 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -33.982 Base-Backbone interact. energy: 0.214 local terms energy: -53.495138 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -100.713182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.713182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.713182 (E_RNA) where: Base-Base interactions energy: -47.608 where: short stacking energy: -28.611 Base-Backbone interact. energy: -0.627 local terms energy: -52.478043 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -229.428767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.428767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.428767 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.108 local terms energy: -84.532604 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.670 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -217.264332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.264332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.264332 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.263 local terms energy: -79.929626 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -17.050 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -199.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.486648 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.074 local terms energy: -72.494078 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -143.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.177704 (E_RNA) where: Base-Base interactions energy: -71.002 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.007 local terms energy: -72.168919 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -104.801804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801804 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.979 local terms energy: -64.583711 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -101.887739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.887739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.887739 (E_RNA) where: Base-Base interactions energy: -39.022 where: short stacking energy: -39.022 Base-Backbone interact. energy: -0.252 local terms energy: -62.613691 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -108.148235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.148235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148235 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -44.387 Base-Backbone interact. energy: -1.112 local terms energy: -58.055393 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -6.380 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -85.698409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.698409 (E_RNA) where: Base-Base interactions energy: -22.410 where: short stacking energy: -22.410 Base-Backbone interact. energy: -0.339 local terms energy: -62.949271 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -94.039029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.039029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.039029 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.346 local terms energy: -59.787762 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -88.368970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.368970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.368970 (E_RNA) where: Base-Base interactions energy: -30.972 where: short stacking energy: -24.432 Base-Backbone interact. energy: -1.251 local terms energy: -56.145705 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -246.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.524818 (E_RNA) where: Base-Base interactions energy: -157.394 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.056 local terms energy: -89.075274 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -212.242191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.242191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.242191 (E_RNA) where: Base-Base interactions energy: -125.084 where: short stacking energy: -60.953 Base-Backbone interact. energy: -1.390 local terms energy: -85.768198 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.812 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -220.167762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.167762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.167762 (E_RNA) where: Base-Base interactions energy: -135.491 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.633 local terms energy: -84.043684 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.550 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: 339 Temperature: 1.050000 Total energy: -111.113859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113859 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.203 local terms energy: -65.907876 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -121.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.341456 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -55.593 Base-Backbone interact. energy: -0.001 local terms energy: -62.244977 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -95.329793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.329793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.329793 (E_RNA) where: Base-Base interactions energy: -32.363 where: short stacking energy: -30.190 Base-Backbone interact. energy: 1.527 local terms energy: -64.493791 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -5.348 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -103.105154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.105154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.105154 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.089 local terms energy: -58.846625 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -8.136 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -92.511028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.511028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.511028 (E_RNA) where: Base-Base interactions energy: -33.718 where: short stacking energy: -30.616 Base-Backbone interact. energy: 0.275 local terms energy: -59.067658 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.378 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -92.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.072929 (E_RNA) where: Base-Base interactions energy: -32.258 where: short stacking energy: -32.258 Base-Backbone interact. energy: -1.442 local terms energy: -58.372297 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -79.990048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.990048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.990048 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -31.024 Base-Backbone interact. energy: -1.352 local terms energy: -47.834474 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -248.758015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.758015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.758015 (E_RNA) where: Base-Base interactions energy: -160.352 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.668 local terms energy: -87.737903 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.085 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -193.745459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.745459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.745459 (E_RNA) where: Base-Base interactions energy: -116.494 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.021 local terms energy: -77.230547 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -230.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.772268 (E_RNA) where: Base-Base interactions energy: -147.368 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.432 local terms energy: -82.971736 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -116.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748042 (E_RNA) where: Base-Base interactions energy: -46.965 where: short stacking energy: -46.965 Base-Backbone interact. energy: -0.150 local terms energy: -69.632937 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -107.161598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.161598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.161598 (E_RNA) where: Base-Base interactions energy: -39.155 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.010 local terms energy: -67.996857 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -102.361541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.361541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361541 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -37.484 Base-Backbone interact. energy: 0.429 local terms energy: -51.414853 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -7.704 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -100.467629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.467629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.467629 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.410 local terms energy: -51.210105 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -111.376388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.376388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.376388 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.309 local terms energy: -62.426786 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -6.753 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -82.489022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.489022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.489022 (E_RNA) where: Base-Base interactions energy: -33.973 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.069 local terms energy: -48.447321 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -1.228 tors. eta vs tors. theta energy: -6.836 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -87.507851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.507851 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.113 local terms energy: -52.224751 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -229.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.950777 (E_RNA) where: Base-Base interactions energy: -149.206 where: short stacking energy: -64.317 Base-Backbone interact. energy: -1.256 local terms energy: -79.488468 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -24.356 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -218.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.246901 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.382 local terms energy: -79.922133 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -215.868600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.868600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.868600 (E_RNA) where: Base-Base interactions energy: -136.630 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.013 local terms energy: -79.225203 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -14.513 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -119.234559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.234559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.234559 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -44.226 Base-Backbone interact. energy: -0.136 local terms energy: -74.872561 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -108.313485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.313485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.313485 (E_RNA) where: Base-Base interactions energy: -47.242 where: short stacking energy: -21.024 Base-Backbone interact. energy: -0.191 local terms energy: -60.880389 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -8.254 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -118.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.746660 (E_RNA) where: Base-Base interactions energy: -49.761 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.383 local terms energy: -68.602149 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -96.207000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.207000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.207000 (E_RNA) where: Base-Base interactions energy: -38.030 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.053 local terms energy: -58.123916 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -99.183916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.183916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.183916 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.536 local terms energy: -61.955675 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -90.478771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478771 (E_RNA) where: Base-Base interactions energy: -31.471 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.432 local terms energy: -58.576199 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -3.308 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: 341 Temperature: 1.350000 Total energy: -96.046774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.046774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.046774 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -31.476 Base-Backbone interact. energy: -0.393 local terms energy: -60.703311 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -234.433992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.433992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.433992 (E_RNA) where: Base-Base interactions energy: -155.432 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.331 local terms energy: -78.670522 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -229.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.954322 (E_RNA) where: Base-Base interactions energy: -138.483 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.879 local terms energy: -90.592772 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -210.117809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.117809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.117809 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.439 local terms energy: -81.216790 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -18.161 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -146.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.020702 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.007 local terms energy: -69.534731 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -13.705 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: 342 Temperature: 1.100000 Total energy: -122.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.554864 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.001 local terms energy: -67.692477 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -12.433 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -110.479451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.479451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.479451 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.247 local terms energy: -55.921675 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -100.294654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.294654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.294654 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.530 local terms energy: -59.850122 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -101.284026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284026 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -41.106 Base-Backbone interact. energy: 0.937 local terms energy: -61.114712 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -11.585 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -90.910532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910532 (E_RNA) where: Base-Base interactions energy: -43.035 where: short stacking energy: -28.353 Base-Backbone interact. energy: -0.312 local terms energy: -47.563324 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -0.065 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -83.556017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556017 (E_RNA) where: Base-Base interactions energy: -33.216 where: short stacking energy: -25.632 Base-Backbone interact. energy: 2.208 local terms energy: -52.547524 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -233.679086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.679086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679086 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.190 local terms energy: -80.722595 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -21.309 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -230.338275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.338275 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.952 local terms energy: -83.819454 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -23.693 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -209.103624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.103624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.103624 (E_RNA) where: Base-Base interactions energy: -129.464 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.001 local terms energy: -79.639249 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -124.016423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.016423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.016423 (E_RNA) where: Base-Base interactions energy: -58.612 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.109 local terms energy: -65.295779 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -8.657 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -116.060269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.060269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.060269 (E_RNA) where: Base-Base interactions energy: -44.225 where: short stacking energy: -44.225 Base-Backbone interact. energy: -0.006 local terms energy: -71.830002 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -12.540 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -102.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390959 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.044 local terms energy: -59.095236 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -3.678 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: 343 Temperature: 1.200000 Total energy: -103.107522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.107522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.107522 (E_RNA) where: Base-Base interactions energy: -54.939 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.164 local terms energy: -48.003945 where: bonds (distance) C4'-P energy: -7.537 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -96.284549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.284549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.284549 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -34.800 Base-Backbone interact. energy: -0.030 local terms energy: -60.498775 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -98.044581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.044581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.044581 (E_RNA) where: Base-Base interactions energy: -38.992 where: short stacking energy: -27.648 Base-Backbone interact. energy: 0.125 local terms energy: -59.177393 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -95.488853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.488853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.488853 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -20.673 Base-Backbone interact. energy: -0.114 local terms energy: -51.659853 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -239.145249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.145249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.145249 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.395 local terms energy: -88.939162 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -229.369291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.369291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.369291 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.072 local terms energy: -87.222570 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -210.669790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669790 (E_RNA) where: Base-Base interactions energy: -127.241 where: short stacking energy: -69.646 Base-Backbone interact. energy: -1.355 local terms energy: -82.074426 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -9.412 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -111.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039338 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.313 local terms energy: -58.006639 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -2.917 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -113.080346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.080346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.080346 (E_RNA) where: Base-Base interactions energy: -48.097 where: short stacking energy: -42.389 Base-Backbone interact. energy: 0.513 local terms energy: -65.495825 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -108.511338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511338 (E_RNA) where: Base-Base interactions energy: -46.012 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.127 local terms energy: -62.372391 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.333 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -99.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.057247 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -18.471 Base-Backbone interact. energy: -0.240 local terms energy: -58.022867 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -85.781826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.781826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.781826 (E_RNA) where: Base-Base interactions energy: -37.784 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.107 local terms energy: -47.891606 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -0.883 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -89.402026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.402026 (E_RNA) where: Base-Base interactions energy: -34.630 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.288 local terms energy: -54.483969 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -90.583640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.583640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.583640 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -27.373 Base-Backbone interact. energy: -0.169 local terms energy: -52.023539 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -242.547729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.547729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.547729 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -76.348 Base-Backbone interact. energy: -0.321 local terms energy: -92.658964 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.170 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: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -236.127028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127028 (E_RNA) where: Base-Base interactions energy: -152.183 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.307 local terms energy: -83.636771 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -199.281024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.281024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.281024 (E_RNA) where: Base-Base interactions energy: -118.919 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.094 local terms energy: -80.268132 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -21.675 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -111.714519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.714519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.714519 (E_RNA) where: Base-Base interactions energy: -42.512 where: short stacking energy: -42.512 Base-Backbone interact. energy: 0.019 local terms energy: -69.222428 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -9.748 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -112.473538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.473538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.473538 (E_RNA) where: Base-Base interactions energy: -42.380 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.110 local terms energy: -69.983822 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -11.426 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -96.718209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.718209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.718209 (E_RNA) where: Base-Base interactions energy: -35.250 where: short stacking energy: -35.250 Base-Backbone interact. energy: -0.156 local terms energy: -61.311276 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -6.126 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: 345 Temperature: 1.200000 Total energy: -100.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.541640 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -44.201 Base-Backbone interact. energy: 0.048 local terms energy: -45.024560 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -98.696661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696661 (E_RNA) where: Base-Base interactions energy: -47.070 where: short stacking energy: -31.474 Base-Backbone interact. energy: -1.220 local terms energy: -50.406199 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -6.355 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -94.918392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.918392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.918392 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.085 local terms energy: -54.966332 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -78.314233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.314233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.314233 (E_RNA) where: Base-Base interactions energy: -38.929 where: short stacking energy: -21.755 Base-Backbone interact. energy: 1.812 local terms energy: -41.196561 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -248.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.888287 (E_RNA) where: Base-Base interactions energy: -154.517 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.030 local terms energy: -94.341447 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -239.865581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.865581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.865581 (E_RNA) where: Base-Base interactions energy: -153.279 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.075 local terms energy: -86.512079 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -209.018561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.018561 (E_RNA) where: Base-Base interactions energy: -123.000 where: short stacking energy: -64.305 Base-Backbone interact. energy: 0.414 local terms energy: -86.433369 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -125.299970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.299970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.299970 (E_RNA) where: Base-Base interactions energy: -54.017 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.378 local terms energy: -70.904803 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -111.035961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.035961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.035961 (E_RNA) where: Base-Base interactions energy: -43.015 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.065 local terms energy: -67.956450 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -9.248 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -104.374428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.374428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.374428 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.274 local terms energy: -60.005668 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -10.182 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -108.503070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.503070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.503070 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -27.763 Base-Backbone interact. energy: -0.332 local terms energy: -61.239716 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -6.722 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -101.648680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648680 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -35.577 Base-Backbone interact. energy: -0.120 local terms energy: -65.952321 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -98.530223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.530223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530223 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.331 local terms energy: -60.700512 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -90.438986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.438986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438986 (E_RNA) where: Base-Base interactions energy: -28.151 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.205 local terms energy: -62.082532 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: 1.105 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -236.697143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.697143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.697143 (E_RNA) where: Base-Base interactions energy: -147.907 where: short stacking energy: -77.115 Base-Backbone interact. energy: -1.842 local terms energy: -86.947769 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -234.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.681827 (E_RNA) where: Base-Base interactions energy: -140.253 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.294 local terms energy: -94.134296 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -198.323131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.323131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323131 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.031 local terms energy: -79.452034 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -17.762 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -142.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.995849 (E_RNA) where: Base-Base interactions energy: -73.552 where: short stacking energy: -53.550 Base-Backbone interact. energy: -0.046 local terms energy: -69.397841 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -14.837 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: 347 Temperature: 1.100000 Total energy: -130.152976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.152976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.152976 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.237 local terms energy: -67.340322 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -97.680919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.680919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680919 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -39.166 Base-Backbone interact. energy: 3.015 local terms energy: -56.709790 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -104.014299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.014299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.014299 (E_RNA) where: Base-Base interactions energy: -44.281 where: short stacking energy: -32.790 Base-Backbone interact. energy: -1.050 local terms energy: -58.683276 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -1.691 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -109.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.193624 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.600 local terms energy: -65.553892 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -6.922 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -92.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.469394 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -37.064 Base-Backbone interact. energy: -0.210 local terms energy: -55.194908 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.659630 (E_RNA) where: Base-Base interactions energy: -28.383 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.309 local terms energy: -49.967419 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -245.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.230796 (E_RNA) where: Base-Base interactions energy: -157.579 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.082 local terms energy: -87.570140 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -237.780597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.780597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.780597 (E_RNA) where: Base-Base interactions energy: -146.112 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.931 local terms energy: -90.738266 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -187.311430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.311430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.311430 (E_RNA) where: Base-Base interactions energy: -111.428 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.080 local terms energy: -75.803733 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -116.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.618216 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -52.058 Base-Backbone interact. energy: -0.879 local terms energy: -63.342808 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -7.166 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -109.158636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.158636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.158636 (E_RNA) where: Base-Base interactions energy: -41.072 where: short stacking energy: -36.206 Base-Backbone interact. energy: -2.239 local terms energy: -65.847489 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -101.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.374740 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -37.064 Base-Backbone interact. energy: -0.448 local terms energy: -61.384896 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -93.095097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.095097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.095097 (E_RNA) where: Base-Base interactions energy: -31.437 where: short stacking energy: -26.245 Base-Backbone interact. energy: -1.135 local terms energy: -60.523006 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -78.853170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.853170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.853170 (E_RNA) where: Base-Base interactions energy: -20.959 where: short stacking energy: -17.272 Base-Backbone interact. energy: -0.158 local terms energy: -57.736577 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -86.173935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.173935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.173935 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.448 local terms energy: -54.224609 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -4.784 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -95.614631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.614631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.614631 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.663 local terms energy: -59.970325 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -245.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.072922 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.018 local terms energy: -87.246967 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -231.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.120766 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -68.092 Base-Backbone interact. energy: -0.007 local terms energy: -89.484610 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -216.755645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.755645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.755645 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.004 local terms energy: -85.053141 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -121.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847324 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.872 local terms energy: -60.139263 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -126.383678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.383678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.383678 (E_RNA) where: Base-Base interactions energy: -60.009 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.154 local terms energy: -66.220897 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -3.805 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: 349 Temperature: 1.150000 Total energy: -119.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.714339 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.350 local terms energy: -63.342977 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -101.180682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.180682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.180682 (E_RNA) where: Base-Base interactions energy: -46.511 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.018 local terms energy: -54.652208 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -8.293 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -9.750 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -106.504348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504348 (E_RNA) where: Base-Base interactions energy: -40.402 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.198 local terms energy: -65.905066 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -90.620345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.620345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.620345 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.273 local terms energy: -53.702341 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: 1.471 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -88.487207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.487207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.487207 (E_RNA) where: Base-Base interactions energy: -29.869 where: short stacking energy: -29.869 Base-Backbone interact. energy: -0.181 local terms energy: -58.437359 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -246.383375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383375 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -68.068 Base-Backbone interact. energy: -0.112 local terms energy: -88.848057 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -229.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422657 (E_RNA) where: Base-Base interactions energy: -141.256 where: short stacking energy: -77.340 Base-Backbone interact. energy: -0.012 local terms energy: -88.154370 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -208.145848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.145848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.145848 (E_RNA) where: Base-Base interactions energy: -126.632 where: short stacking energy: -73.219 Base-Backbone interact. energy: -1.018 local terms energy: -80.495700 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -134.562373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.562373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.562373 (E_RNA) where: Base-Base interactions energy: -57.014 where: short stacking energy: -55.709 Base-Backbone interact. energy: -1.401 local terms energy: -76.147444 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -106.990324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.990324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.990324 (E_RNA) where: Base-Base interactions energy: -46.025 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.295 local terms energy: -60.670335 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -119.205263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.205263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.205263 (E_RNA) where: Base-Base interactions energy: -67.486 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.370 local terms energy: -51.349392 where: bonds (distance) C4'-P energy: -8.668 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -1.634 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -108.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.152394 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.025 local terms energy: -59.798072 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -9.312 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -91.567278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.567278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.567278 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.282 local terms energy: -57.160044 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -1.615 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -101.721179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721179 (E_RNA) where: Base-Base interactions energy: -41.969 where: short stacking energy: -36.316 Base-Backbone interact. energy: 1.049 local terms energy: -60.801006 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -82.497055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.497055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.497055 (E_RNA) where: Base-Base interactions energy: -27.820 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.092 local terms energy: -54.584712 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -242.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667431 (E_RNA) where: Base-Base interactions energy: -156.101 where: short stacking energy: -64.523 Base-Backbone interact. energy: -0.079 local terms energy: -86.486714 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -233.247317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.247317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.247317 (E_RNA) where: Base-Base interactions energy: -154.082 where: short stacking energy: -66.606 Base-Backbone interact. energy: 0.976 local terms energy: -80.141607 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -215.482122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.482122 (E_RNA) where: Base-Base interactions energy: -130.312 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.594 local terms energy: -84.576261 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -119.750089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.750089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.750089 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -30.281 Base-Backbone interact. energy: 5.271 local terms energy: -58.894567 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -117.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318208 (E_RNA) where: Base-Base interactions energy: -54.701 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.079 local terms energy: -62.538555 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -96.523491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.523491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.523491 (E_RNA) where: Base-Base interactions energy: -37.876 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.367 local terms energy: -58.280541 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -115.137180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.137180 (E_RNA) where: Base-Base interactions energy: -57.430 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.033 local terms energy: -57.674525 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -93.168139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168139 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -38.156 Base-Backbone interact. energy: -1.558 local terms energy: -50.648085 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -87.356022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.356022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.356022 (E_RNA) where: Base-Base interactions energy: -26.656 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.630 local terms energy: -60.069318 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -81.134549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.134549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.134549 (E_RNA) where: Base-Base interactions energy: -20.865 where: short stacking energy: -18.663 Base-Backbone interact. energy: -0.024 local terms energy: -60.246251 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -2.928 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -232.430824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.430824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.430824 (E_RNA) where: Base-Base interactions energy: -144.415 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.958 local terms energy: -87.058212 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.548 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -240.745374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.745374 (E_RNA) where: Base-Base interactions energy: -146.962 where: short stacking energy: -77.234 Base-Backbone interact. energy: -2.137 local terms energy: -91.646423 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.544 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -206.867111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867111 (E_RNA) where: Base-Base interactions energy: -119.364 where: short stacking energy: -65.565 Base-Backbone interact. energy: -0.006 local terms energy: -87.497098 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -150.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.751290 (E_RNA) where: Base-Base interactions energy: -80.478 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.124 local terms energy: -70.149713 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -110.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972437 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -40.917 Base-Backbone interact. energy: -0.570 local terms energy: -59.909476 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -115.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.592214 (E_RNA) where: Base-Base interactions energy: -44.423 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.081 local terms energy: -71.088953 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -101.051896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.051896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.051896 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.306 local terms energy: -48.992691 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -97.147028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.147028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147028 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.096 local terms energy: -50.381019 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -7.109 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: 352 Temperature: 1.300000 Total energy: -84.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.798967 (E_RNA) where: Base-Base interactions energy: -25.142 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.106 local terms energy: -59.551118 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -88.180988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.180988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180988 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -22.230 Base-Backbone interact. energy: -0.373 local terms energy: -50.772699 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -247.721689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.721689 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.092 local terms energy: -84.825827 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -14.202 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -233.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.657476 (E_RNA) where: Base-Base interactions energy: -149.278 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.103 local terms energy: -84.275817 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -206.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.905885 (E_RNA) where: Base-Base interactions energy: -130.632 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.012 local terms energy: -76.261735 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -137.544048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.544048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.544048 (E_RNA) where: Base-Base interactions energy: -71.464 where: short stacking energy: -49.453 Base-Backbone interact. energy: 1.022 local terms energy: -67.101959 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -9.686 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -151.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.247496 (E_RNA) where: Base-Base interactions energy: -81.189 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.107 local terms energy: -69.951575 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -108.825531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.825531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.825531 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.588 local terms energy: -66.048139 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -102.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.291871 (E_RNA) where: Base-Base interactions energy: -41.926 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.039 local terms energy: -60.326641 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -92.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.567730 (E_RNA) where: Base-Base interactions energy: -30.126 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.119 local terms energy: -62.323054 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -95.603829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603829 (E_RNA) where: Base-Base interactions energy: -33.065 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.745 local terms energy: -61.793083 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -95.400209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400209 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.179 local terms energy: -59.322703 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -250.131113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131113 (E_RNA) where: Base-Base interactions energy: -164.364 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.037 local terms energy: -85.730603 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -235.129030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129030 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -73.717 Base-Backbone interact. energy: -1.022 local terms energy: -88.275102 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -24.664 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -210.015492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.015492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.015492 (E_RNA) where: Base-Base interactions energy: -131.611 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.003 local terms energy: -78.401363 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -126.454627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454627 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.193 local terms energy: -68.995454 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -5.630 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -158.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.223659 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.321 local terms energy: -78.536911 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -100.854326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.854326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854326 (E_RNA) where: Base-Base interactions energy: -40.862 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.359 local terms energy: -59.634011 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -95.000467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000467 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.162 local terms energy: -48.075238 where: bonds (distance) C4'-P energy: -7.810 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -102.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.536611 (E_RNA) where: Base-Base interactions energy: -43.880 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.131 local terms energy: -58.525528 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -2.687 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -89.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150682 (E_RNA) where: Base-Base interactions energy: -37.846 where: short stacking energy: -32.225 Base-Backbone interact. energy: -0.143 local terms energy: -51.161552 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -2.658 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -85.781829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.781829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.781829 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -19.642 Base-Backbone interact. energy: -0.328 local terms energy: -54.429567 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -234.973753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.973753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.973753 (E_RNA) where: Base-Base interactions energy: -152.451 where: short stacking energy: -63.605 Base-Backbone interact. energy: -0.024 local terms energy: -82.498825 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -248.647166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.647166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.647166 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -74.180 Base-Backbone interact. energy: -0.177 local terms energy: -83.218474 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -188.830397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.830397 (E_RNA) where: Base-Base interactions energy: -104.558 where: short stacking energy: -58.716 Base-Backbone interact. energy: -1.697 local terms energy: -82.575181 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -143.995950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.995950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.995950 (E_RNA) where: Base-Base interactions energy: -80.543 where: short stacking energy: -56.011 Base-Backbone interact. energy: 1.331 local terms energy: -64.783687 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -125.422939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422939 (E_RNA) where: Base-Base interactions energy: -53.795 where: short stacking energy: -53.770 Base-Backbone interact. energy: -0.017 local terms energy: -71.610960 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -103.159499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.159499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.159499 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -45.014 Base-Backbone interact. energy: -0.409 local terms energy: -51.223771 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -99.794550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.794550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.794550 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.263 local terms energy: -54.731489 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -2.812 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -109.353051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.353051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.353051 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.134 local terms energy: -61.840944 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -86.622651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.622651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.622651 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.169 local terms energy: -53.668324 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -87.196904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196904 (E_RNA) where: Base-Base interactions energy: -30.575 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.033 local terms energy: -56.589661 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.213 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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -238.603412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603412 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.625 local terms energy: -80.789556 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -225.816894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.816894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816894 (E_RNA) where: Base-Base interactions energy: -144.539 where: short stacking energy: -66.415 Base-Backbone interact. energy: -0.449 local terms energy: -80.829063 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.722 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: 356 Temperature: 1.000000 Total energy: -212.732835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732835 (E_RNA) where: Base-Base interactions energy: -130.933 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.898 local terms energy: -80.902214 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -120.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.235127 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.021 local terms energy: -68.160293 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -104.985375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.985375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.985375 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -40.463 Base-Backbone interact. energy: 1.412 local terms energy: -65.934094 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -110.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.057102 (E_RNA) where: Base-Base interactions energy: -43.657 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.098 local terms energy: -66.301922 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -7.893 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -94.549580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.549580 (E_RNA) where: Base-Base interactions energy: -36.026 where: short stacking energy: -27.277 Base-Backbone interact. energy: -0.473 local terms energy: -58.050929 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -92.724394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.724394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.724394 (E_RNA) where: Base-Base interactions energy: -36.414 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.202 local terms energy: -56.108664 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -4.138 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -99.019516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.019516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.019516 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.136 local terms energy: -56.949101 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -3.278 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -78.385370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.385370 (E_RNA) where: Base-Base interactions energy: -22.719 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.131 local terms energy: -55.534864 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -227.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.756976 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.433 local terms energy: -81.398777 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -209.236174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.236174 (E_RNA) where: Base-Base interactions energy: -127.910 where: short stacking energy: -63.972 Base-Backbone interact. energy: -1.288 local terms energy: -80.038142 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -229.558451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.558451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.558451 (E_RNA) where: Base-Base interactions energy: -144.758 where: short stacking energy: -78.142 Base-Backbone interact. energy: 1.106 local terms energy: -85.906375 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -23.964 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -118.685228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685228 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.039 local terms energy: -69.263711 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -13.560 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -105.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131959 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.256 local terms energy: -57.338040 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -2.214 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -113.594721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594721 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.516 local terms energy: -62.313465 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -93.593409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.593409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.593409 (E_RNA) where: Base-Base interactions energy: -27.269 where: short stacking energy: -27.269 Base-Backbone interact. energy: 1.640 local terms energy: -67.964297 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -93.873286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.873286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.873286 (E_RNA) where: Base-Base interactions energy: -43.334 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.394 local terms energy: -50.144969 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 1.917 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -87.596558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.596558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.596558 (E_RNA) where: Base-Base interactions energy: -32.803 where: short stacking energy: -32.803 Base-Backbone interact. energy: 1.558 local terms energy: -56.352087 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -6.928 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -97.615679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.615679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.615679 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.037 local terms energy: -64.140000 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -231.004025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.004025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.004025 (E_RNA) where: Base-Base interactions energy: -142.134 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.070 local terms energy: -88.800320 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -216.208720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.208720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.208720 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -71.930 Base-Backbone interact. energy: -1.060 local terms energy: -85.732259 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -231.209988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.209988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.209988 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.044 local terms energy: -86.477341 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -127.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.601184 (E_RNA) where: Base-Base interactions energy: -48.424 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.096 local terms energy: -79.081750 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -122.816465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.816465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.816465 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.392 local terms energy: -61.577746 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -104.272981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.272981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.272981 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -41.001 Base-Backbone interact. energy: -0.198 local terms energy: -61.433588 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -104.332058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332058 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.387 local terms energy: -61.157207 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -88.449392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.449392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.449392 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -34.053 Base-Backbone interact. energy: -0.030 local terms energy: -53.689092 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -88.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.116460 (E_RNA) where: Base-Base interactions energy: -31.246 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.343 local terms energy: -56.527810 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -80.514099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.514099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.514099 (E_RNA) where: Base-Base interactions energy: -27.664 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.623 local terms energy: -52.226812 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -252.907599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.907599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.907599 (E_RNA) where: Base-Base interactions energy: -163.513 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.003 local terms energy: -89.391510 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -237.192732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192732 (E_RNA) where: Base-Base interactions energy: -148.182 where: short stacking energy: -75.016 Base-Backbone interact. energy: -0.041 local terms energy: -88.970166 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -214.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.602041 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.074 local terms energy: -84.467869 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -129.839048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.839048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.839048 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.070 local terms energy: -63.643201 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -1.999 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -119.826924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.826924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.826924 (E_RNA) where: Base-Base interactions energy: -55.016 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.098 local terms energy: -64.712057 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -109.840111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840111 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -32.035 Base-Backbone interact. energy: -0.224 local terms energy: -69.458492 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -102.503736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.503736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.503736 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -23.322 Base-Backbone interact. energy: -0.148 local terms energy: -54.952660 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -92.357455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.357455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357455 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -32.563 Base-Backbone interact. energy: 0.297 local terms energy: -55.613046 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -10.869 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -86.661905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661905 (E_RNA) where: Base-Base interactions energy: -23.046 where: short stacking energy: -23.046 Base-Backbone interact. energy: -0.223 local terms energy: -63.393063 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -0.731 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -89.086724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.086724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.086724 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -28.774 Base-Backbone interact. energy: 0.333 local terms energy: -56.757525 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -243.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.597612 (E_RNA) where: Base-Base interactions energy: -150.169 where: short stacking energy: -76.991 Base-Backbone interact. energy: -0.002 local terms energy: -93.426429 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -228.298346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.298346 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.101 local terms energy: -81.365562 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -215.630930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.630930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.630930 (E_RNA) where: Base-Base interactions energy: -126.332 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.145 local terms energy: -89.153466 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -22.364 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -130.191119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.191119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.191119 (E_RNA) where: Base-Base interactions energy: -59.496 where: short stacking energy: -45.627 Base-Backbone interact. energy: -0.841 local terms energy: -69.854339 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -108.409699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.409699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.409699 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.100 local terms energy: -66.069663 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -120.707826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.707826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.707826 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.107 local terms energy: -55.774397 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -98.072394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.072394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.072394 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.006 local terms energy: -56.410230 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -86.838366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.838366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.838366 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -25.133 Base-Backbone interact. energy: -0.423 local terms energy: -59.221935 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -89.519449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.519449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.519449 (E_RNA) where: Base-Base interactions energy: -33.638 where: short stacking energy: -18.433 Base-Backbone interact. energy: -0.083 local terms energy: -55.798368 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -78.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.670376 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.467 local terms energy: -48.933866 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -240.891633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.891633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891633 (E_RNA) where: Base-Base interactions energy: -149.383 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.101 local terms energy: -91.407856 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -218.473538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.473538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.473538 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -73.038 Base-Backbone interact. energy: -0.297 local terms energy: -88.258976 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -221.404867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.404867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.404867 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.001 local terms energy: -79.935258 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.193 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -125.092887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.092887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.092887 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -49.591 Base-Backbone interact. energy: -0.366 local terms energy: -67.163859 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -14.474 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -107.030695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.030695 (E_RNA) where: Base-Base interactions energy: -42.882 where: short stacking energy: -42.482 Base-Backbone interact. energy: -0.211 local terms energy: -63.937799 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -7.520 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -102.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.239391 (E_RNA) where: Base-Base interactions energy: -39.413 where: short stacking energy: -39.413 Base-Backbone interact. energy: 0.062 local terms energy: -62.889022 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -102.179602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.179602 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -16.736 Base-Backbone interact. energy: -0.407 local terms energy: -59.358649 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -91.070415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070415 (E_RNA) where: Base-Base interactions energy: -36.194 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.239 local terms energy: -54.637734 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -8.517 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -103.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.346785 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.038 local terms energy: -60.360774 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -84.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.034943 (E_RNA) where: Base-Base interactions energy: -34.451 where: short stacking energy: -31.160 Base-Backbone interact. energy: 0.269 local terms energy: -49.853708 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -7.032 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -239.780565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.780565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.780565 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -76.519 Base-Backbone interact. energy: 1.990 local terms energy: -82.258628 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -219.660978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660978 (E_RNA) where: Base-Base interactions energy: -137.905 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.008 local terms energy: -81.748113 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -23.754 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -231.909207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.909207 (E_RNA) where: Base-Base interactions energy: -144.639 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.341 local terms energy: -86.929221 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -158.202523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.202523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.202523 (E_RNA) where: Base-Base interactions energy: -77.592 where: short stacking energy: -49.359 Base-Backbone interact. energy: -1.005 local terms energy: -79.605003 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -16.350 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -103.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041670 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.279 local terms energy: -63.639888 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -96.170386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.170386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.170386 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.187 local terms energy: -58.711329 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -105.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.808667 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.800 local terms energy: -60.132436 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -7.716 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -95.258925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.258925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.258925 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.591 local terms energy: -62.870653 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -9.409 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -90.617799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.617799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.617799 (E_RNA) where: Base-Base interactions energy: -33.351 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.044 local terms energy: -57.221984 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -84.870636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.870636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.870636 (E_RNA) where: Base-Base interactions energy: -31.974 where: short stacking energy: -25.190 Base-Backbone interact. energy: 1.143 local terms energy: -54.040129 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -0.057 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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -232.733141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.733141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733141 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.158 local terms energy: -94.047425 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -242.682621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.682621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682621 (E_RNA) where: Base-Base interactions energy: -154.705 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.007 local terms energy: -87.970561 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -24.245 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -201.761193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761193 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.049 local terms energy: -79.508181 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -18.270 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -152.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.810772 (E_RNA) where: Base-Base interactions energy: -90.107 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.108 local terms energy: -62.595590 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -7.414 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -114.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.663982 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.070 local terms energy: -69.496342 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -114.138775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.138775 (E_RNA) where: Base-Base interactions energy: -44.187 where: short stacking energy: -37.185 Base-Backbone interact. energy: -1.188 local terms energy: -68.764190 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -103.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.254656 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.212 local terms energy: -63.407884 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -91.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.961359 (E_RNA) where: Base-Base interactions energy: -34.086 where: short stacking energy: -28.029 Base-Backbone interact. energy: -1.269 local terms energy: -56.606276 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -5.819 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -86.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.871388 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -26.418 Base-Backbone interact. energy: 1.029 local terms energy: -57.579578 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -9.735 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -78.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.810243 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.601 local terms energy: -51.728010 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -247.082798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.082798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.082798 (E_RNA) where: Base-Base interactions energy: -160.957 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.015 local terms energy: -86.109811 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -218.390702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.390702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.390702 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.008 local terms energy: -82.508527 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -212.331605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.331605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.331605 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.165 local terms energy: -79.062648 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -19.750 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -123.912001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.912001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.912001 (E_RNA) where: Base-Base interactions energy: -52.939 where: short stacking energy: -49.767 Base-Backbone interact. energy: 0.252 local terms energy: -71.224990 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -8.635 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -114.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.041768 (E_RNA) where: Base-Base interactions energy: -49.692 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.129 local terms energy: -64.220414 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -91.847439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847439 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.065 local terms energy: -52.670501 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -89.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.865194 (E_RNA) where: Base-Base interactions energy: -35.625 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.023 local terms energy: -54.217402 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: 1.438 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: 364 Temperature: 1.250000 Total energy: -94.951237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.951237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.951237 (E_RNA) where: Base-Base interactions energy: -33.546 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.299 local terms energy: -61.107039 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -88.864770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.864770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.864770 (E_RNA) where: Base-Base interactions energy: -27.880 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.150 local terms energy: -60.834369 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -6.359 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -76.660345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.660345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.660345 (E_RNA) where: Base-Base interactions energy: -30.681 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.404 local terms energy: -45.575478 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -240.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015910 (E_RNA) where: Base-Base interactions energy: -152.127 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.000 local terms energy: -87.889006 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -208.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.681171 (E_RNA) where: Base-Base interactions energy: -122.146 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.578 local terms energy: -85.957024 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -204.393008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.393008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.393008 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.684 local terms energy: -84.512615 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.442 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -144.331813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.331813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.331813 (E_RNA) where: Base-Base interactions energy: -82.463 where: short stacking energy: -46.447 Base-Backbone interact. energy: -0.659 local terms energy: -61.209269 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -7.995 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: 365 Temperature: 1.100000 Total energy: -114.407917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.407917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.407917 (E_RNA) where: Base-Base interactions energy: -48.507 where: short stacking energy: -41.095 Base-Backbone interact. energy: -0.246 local terms energy: -65.654602 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -97.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411104 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.078 local terms energy: -63.634068 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -5.201 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -93.169584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.169584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.169584 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -25.963 Base-Backbone interact. energy: 0.381 local terms energy: -62.080243 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.020 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -90.762495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762495 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -33.698 Base-Backbone interact. energy: -0.029 local terms energy: -55.988131 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -86.931861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.931861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.931861 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.169 local terms energy: -44.620131 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -4.548 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -84.596403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.596403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.596403 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.088 local terms energy: -49.037086 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -243.442809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442809 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.165 local terms energy: -91.293373 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -219.711603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711603 (E_RNA) where: Base-Base interactions energy: -134.494 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.605 local terms energy: -84.612754 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -222.822634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.822634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.822634 (E_RNA) where: Base-Base interactions energy: -135.319 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.321 local terms energy: -87.182811 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -22.884 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: 366 Temperature: 1.050000 Total energy: -109.081943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.081943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.081943 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.162 local terms energy: -61.298459 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -1.908 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -102.274256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.274256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.274256 (E_RNA) where: Base-Base interactions energy: -36.794 where: short stacking energy: -36.167 Base-Backbone interact. energy: -1.169 local terms energy: -64.311731 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -116.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.526712 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -43.262 Base-Backbone interact. energy: -0.001 local terms energy: -69.129618 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -13.492 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: 366 Temperature: 1.200000 Total energy: -94.036711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.036711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.036711 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.013 local terms energy: -61.402395 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -5.680 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -106.321161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321161 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.092 local terms energy: -62.555418 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -87.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.454730 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -29.733 Base-Backbone interact. energy: -0.571 local terms energy: -54.666799 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -5.555 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: 366 Temperature: 1.350000 Total energy: -78.900304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.900304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.900304 (E_RNA) where: Base-Base interactions energy: -24.945 where: short stacking energy: -16.729 Base-Backbone interact. energy: 2.115 local terms energy: -56.070418 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -245.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.477836 (E_RNA) where: Base-Base interactions energy: -158.080 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.370 local terms energy: -87.028474 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -226.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.253713 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.635 local terms energy: -80.966276 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -217.610761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.610761 (E_RNA) where: Base-Base interactions energy: -130.768 where: short stacking energy: -64.929 Base-Backbone interact. energy: -0.003 local terms energy: -86.839979 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -21.846 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -106.352862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.352862 (E_RNA) where: Base-Base interactions energy: -46.677 where: short stacking energy: -29.235 Base-Backbone interact. energy: -0.319 local terms energy: -59.356389 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -1.768 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -115.924453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924453 (E_RNA) where: Base-Base interactions energy: -46.532 where: short stacking energy: -46.470 Base-Backbone interact. energy: -0.835 local terms energy: -68.556571 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -113.334189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.334189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.334189 (E_RNA) where: Base-Base interactions energy: -47.295 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.106 local terms energy: -65.933067 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.772 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -100.528757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528757 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.048 local terms energy: -64.722057 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -89.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.625165 (E_RNA) where: Base-Base interactions energy: -28.557 where: short stacking energy: -28.557 Base-Backbone interact. energy: 0.403 local terms energy: -61.471274 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -100.663120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.663120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.663120 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.260 local terms energy: -57.810157 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -92.881705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.881705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.881705 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -30.154 Base-Backbone interact. energy: -0.224 local terms energy: -59.034690 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -0.052 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -237.534087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.534087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.534087 (E_RNA) where: Base-Base interactions energy: -152.229 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.322 local terms energy: -84.982897 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -235.060641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.060641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.060641 (E_RNA) where: Base-Base interactions energy: -147.333 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.057 local terms energy: -87.670707 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -213.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.762544 (E_RNA) where: Base-Base interactions energy: -136.526 where: short stacking energy: -64.029 Base-Backbone interact. energy: -1.128 local terms energy: -76.108179 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -133.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.484661 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.032 local terms energy: -76.625131 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -108.818509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.818509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.818509 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.478 local terms energy: -69.984620 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -6.208 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -106.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.989967 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.272 local terms energy: -69.455037 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -100.006964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.006964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.006964 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.174 local terms energy: -58.387279 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -101.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.024462 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.169 local terms energy: -56.098809 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -9.253 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -89.179605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.179605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.179605 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -26.928 Base-Backbone interact. energy: -0.013 local terms energy: -61.103430 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -6.832 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -80.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576004 (E_RNA) where: Base-Base interactions energy: -22.715 where: short stacking energy: -22.715 Base-Backbone interact. energy: -0.355 local terms energy: -57.505418 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -235.546525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.546525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.546525 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.076 local terms energy: -85.420608 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -215.275695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.275695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.275695 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.764 local terms energy: -79.219142 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -227.124686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.124686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.124686 (E_RNA) where: Base-Base interactions energy: -147.594 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.109 local terms energy: -79.421865 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -132.671093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671093 (E_RNA) where: Base-Base interactions energy: -62.745 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.112 local terms energy: -69.814347 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -13.103 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -114.608415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.608415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.608415 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -43.150 Base-Backbone interact. energy: 1.077 local terms energy: -65.601512 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -103.842227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.842227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.842227 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -53.663 Base-Backbone interact. energy: -0.068 local terms energy: -50.110697 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -93.336945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.336945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.336945 (E_RNA) where: Base-Base interactions energy: -32.365 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.034 local terms energy: -60.938046 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -96.961692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.961692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.961692 (E_RNA) where: Base-Base interactions energy: -28.451 where: short stacking energy: -28.451 Base-Backbone interact. energy: 0.133 local terms energy: -68.643676 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -5.017 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -95.295653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.295653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.295653 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.109 local terms energy: -56.775352 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -83.846332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.846332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.846332 (E_RNA) where: Base-Base interactions energy: -28.020 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.099 local terms energy: -55.727353 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -236.947858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.947858 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.089 local terms energy: -82.316548 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -203.195919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.195919 (E_RNA) where: Base-Base interactions energy: -119.726 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.263 local terms energy: -83.207392 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -19.191 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -203.637985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.637985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.637985 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.199 local terms energy: -85.989093 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -17.682 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: 370 Temperature: 1.050000 Total energy: -120.031177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.031177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.031177 (E_RNA) where: Base-Base interactions energy: -45.847 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.151 local terms energy: -74.033537 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -111.096866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096866 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -39.773 Base-Backbone interact. energy: -1.098 local terms energy: -65.592166 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -113.857340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.857340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.857340 (E_RNA) where: Base-Base interactions energy: -45.679 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.356 local terms energy: -67.822520 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -6.739 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -99.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.386115 (E_RNA) where: Base-Base interactions energy: -37.802 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.020 local terms energy: -61.563778 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -89.952875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.952875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.952875 (E_RNA) where: Base-Base interactions energy: -40.297 where: short stacking energy: -38.066 Base-Backbone interact. energy: -0.354 local terms energy: -49.301567 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -4.898 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -82.066226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.066226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.066226 (E_RNA) where: Base-Base interactions energy: -27.372 where: short stacking energy: -27.372 Base-Backbone interact. energy: 0.712 local terms energy: -55.405812 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: 2.694 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -84.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.436548 (E_RNA) where: Base-Base interactions energy: -32.562 where: short stacking energy: -25.943 Base-Backbone interact. energy: -1.157 local terms energy: -50.717337 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -236.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.501137 (E_RNA) where: Base-Base interactions energy: -141.915 where: short stacking energy: -80.017 Base-Backbone interact. energy: 0.235 local terms energy: -94.820989 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -225.257330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.257330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.257330 (E_RNA) where: Base-Base interactions energy: -137.946 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.018 local terms energy: -87.293260 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -186.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.409803 (E_RNA) where: Base-Base interactions energy: -110.192 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.001 local terms energy: -76.216989 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -17.346 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -118.372195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.372195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.372195 (E_RNA) where: Base-Base interactions energy: -57.542 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.020 local terms energy: -60.810030 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -97.155039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.155039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.155039 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.608 local terms energy: -60.538657 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -101.733826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733826 (E_RNA) where: Base-Base interactions energy: -41.955 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.099 local terms energy: -59.679709 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -4.442 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -106.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670420 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -44.757 Base-Backbone interact. energy: 3.401 local terms energy: -65.314395 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -101.394661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.394661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.394661 (E_RNA) where: Base-Base interactions energy: -42.907 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.511 local terms energy: -57.976139 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -88.272577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.272577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.272577 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.095 local terms energy: -56.762337 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -3.121 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -78.191504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.191504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.191504 (E_RNA) where: Base-Base interactions energy: -22.659 where: short stacking energy: -18.819 Base-Backbone interact. energy: 0.027 local terms energy: -55.559625 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -239.165612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.165612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.165612 (E_RNA) where: Base-Base interactions energy: -146.663 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.392 local terms energy: -92.110016 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -225.041043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.041043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.041043 (E_RNA) where: Base-Base interactions energy: -141.358 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.439 local terms energy: -83.243636 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -138.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.890920 (E_RNA) where: Base-Base interactions energy: -60.999 where: short stacking energy: -60.999 Base-Backbone interact. energy: -0.028 local terms energy: -77.863676 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -201.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.220084 (E_RNA) where: Base-Base interactions energy: -115.936 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.012 local terms energy: -85.272020 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -22.997 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -126.917255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.917255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917255 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.106 local terms energy: -65.572358 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -91.533639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.533639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.533639 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.304 local terms energy: -50.457964 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -101.668994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.668994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.668994 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.177 local terms energy: -63.095757 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -99.400019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.400019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.400019 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.141 local terms energy: -62.223573 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -88.540594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.540594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.540594 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.019 local terms energy: -54.930657 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -90.101620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.101620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.101620 (E_RNA) where: Base-Base interactions energy: -30.665 where: short stacking energy: -30.665 Base-Backbone interact. energy: -0.099 local terms energy: -59.337027 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -1.687 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -255.236521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.236521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236521 (E_RNA) where: Base-Base interactions energy: -164.835 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.032 local terms energy: -90.370195 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -229.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528452 (E_RNA) where: Base-Base interactions energy: -143.592 where: short stacking energy: -70.225 Base-Backbone interact. energy: 0.028 local terms energy: -85.964336 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -22.342 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -133.712274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.712274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.712274 (E_RNA) where: Base-Base interactions energy: -57.995 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.002 local terms energy: -75.716244 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -196.136957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.136957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.136957 (E_RNA) where: Base-Base interactions energy: -115.799 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.643 local terms energy: -79.694837 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -19.895 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -117.523481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.523481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.523481 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -37.287 Base-Backbone interact. energy: -0.048 local terms energy: -68.678350 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -5.628 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -105.126580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.126580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.126580 (E_RNA) where: Base-Base interactions energy: -54.009 where: short stacking energy: -32.589 Base-Backbone interact. energy: 0.701 local terms energy: -51.819216 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -99.853506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.853506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.853506 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -35.017 Base-Backbone interact. energy: 0.161 local terms energy: -53.427025 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -97.197050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197050 (E_RNA) where: Base-Base interactions energy: -44.072 where: short stacking energy: -28.613 Base-Backbone interact. energy: -0.510 local terms energy: -52.615055 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -89.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435333 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.046 local terms energy: -51.218646 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -5.071 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -85.020547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020547 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.069 local terms energy: -55.041523 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -249.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.746060 (E_RNA) where: Base-Base interactions energy: -160.169 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.088 local terms energy: -89.488883 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -241.918764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.918764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.918764 (E_RNA) where: Base-Base interactions energy: -147.062 where: short stacking energy: -72.005 Base-Backbone interact. energy: 0.255 local terms energy: -95.112045 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -191.116537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.116537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.116537 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.078 local terms energy: -77.510164 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -18.488 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -139.034740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.034740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.034740 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -36.251 Base-Backbone interact. energy: -0.347 local terms energy: -72.155087 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -121.153472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.153472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.153472 (E_RNA) where: Base-Base interactions energy: -54.296 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.189 local terms energy: -66.668964 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -125.941973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.941973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.941973 (E_RNA) where: Base-Base interactions energy: -60.231 where: short stacking energy: -51.142 Base-Backbone interact. energy: -0.106 local terms energy: -65.605178 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -9.872 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: 374 Temperature: 1.200000 Total energy: -109.697253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.697253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.697253 (E_RNA) where: Base-Base interactions energy: -44.103 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.080 local terms energy: -65.514505 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -100.782257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.782257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.782257 (E_RNA) where: Base-Base interactions energy: -43.338 where: short stacking energy: -29.583 Base-Backbone interact. energy: -0.157 local terms energy: -57.287382 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -83.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.430794 (E_RNA) where: Base-Base interactions energy: -25.479 where: short stacking energy: -25.405 Base-Backbone interact. energy: -0.313 local terms energy: -57.639070 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.308 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -83.131398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.131398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.131398 (E_RNA) where: Base-Base interactions energy: -26.810 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.437 local terms energy: -55.884516 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -5.813 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -236.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.675840 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.199 local terms energy: -91.129289 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -246.080065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.080065 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.012 local terms energy: -88.234753 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -189.699034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.699034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699034 (E_RNA) where: Base-Base interactions energy: -110.563 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.102 local terms energy: -79.033614 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -131.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.445205 (E_RNA) where: Base-Base interactions energy: -67.256 where: short stacking energy: -49.149 Base-Backbone interact. energy: -1.065 local terms energy: -63.124461 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -6.160 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -129.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.859586 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.039 local terms energy: -61.057168 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -106.858903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858903 (E_RNA) where: Base-Base interactions energy: -49.575 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.127 local terms energy: -57.156841 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -99.167269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.167269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167269 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.168 local terms energy: -59.287829 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -105.236993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.236993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.236993 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.232 local terms energy: -59.790832 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -98.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.423096 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -39.281 Base-Backbone interact. energy: 0.903 local terms energy: -59.400535 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -82.897569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.897569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.897569 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.308 local terms energy: -53.042069 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -3.836 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -238.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.462920 (E_RNA) where: Base-Base interactions energy: -153.662 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.011 local terms energy: -84.790517 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -19.828 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -228.916830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.916830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.916830 (E_RNA) where: Base-Base interactions energy: -146.034 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.001 local terms energy: -82.881366 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -209.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876852 (E_RNA) where: Base-Base interactions energy: -122.477 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.006 local terms energy: -87.394341 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -116.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.580107 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.097 local terms energy: -61.150207 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -117.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.884675 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.020 local terms energy: -68.943706 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -8.626 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -120.114446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.114446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.114446 (E_RNA) where: Base-Base interactions energy: -59.639 where: short stacking energy: -34.850 Base-Backbone interact. energy: -0.578 local terms energy: -59.898045 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -5.661 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -93.052786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.052786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.052786 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.324 local terms energy: -54.552485 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -94.484881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484881 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.143 local terms energy: -52.602956 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -7.034 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -89.302410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.302410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.302410 (E_RNA) where: Base-Base interactions energy: -32.382 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.004 local terms energy: -56.915763 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -88.756618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.756618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.756618 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.288 local terms energy: -51.742356 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -236.539082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.539082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539082 (E_RNA) where: Base-Base interactions energy: -148.926 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.288 local terms energy: -87.325468 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -221.052924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.052924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.052924 (E_RNA) where: Base-Base interactions energy: -134.487 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.102 local terms energy: -86.463868 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -236.128625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.128625 (E_RNA) where: Base-Base interactions energy: -148.214 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.001 local terms energy: -87.913570 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -120.650133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.650133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.650133 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.218 local terms energy: -68.390276 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -110.660633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.660633 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -45.761 Base-Backbone interact. energy: -0.648 local terms energy: -60.704070 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -98.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.794704 (E_RNA) where: Base-Base interactions energy: -36.066 where: short stacking energy: -30.636 Base-Backbone interact. energy: -1.794 local terms energy: -60.934495 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -112.247418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247418 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -32.677 Base-Backbone interact. energy: 0.737 local terms energy: -65.170203 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -93.532292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.532292 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.308 local terms energy: -48.729300 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -96.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.252966 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -32.123 Base-Backbone interact. energy: 0.200 local terms energy: -64.330351 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -11.381 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -70.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.785695 (E_RNA) where: Base-Base interactions energy: -19.595 where: short stacking energy: -19.365 Base-Backbone interact. energy: -0.363 local terms energy: -50.827359 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -242.348543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.348543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.348543 (E_RNA) where: Base-Base interactions energy: -148.817 where: short stacking energy: -64.646 Base-Backbone interact. energy: 0.782 local terms energy: -94.313002 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -205.840156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.840156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.840156 (E_RNA) where: Base-Base interactions energy: -130.622 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.070 local terms energy: -75.148001 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -212.251100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.251100 (E_RNA) where: Base-Base interactions energy: -131.169 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.386 local terms energy: -80.696272 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -118.657770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657770 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.224 local terms energy: -64.253029 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -135.904007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.904007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.904007 (E_RNA) where: Base-Base interactions energy: -71.183 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.025 local terms energy: -64.695475 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -8.854 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -106.019618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.019618 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.246 local terms energy: -71.055438 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.106 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -96.437905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.437905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437905 (E_RNA) where: Base-Base interactions energy: -36.018 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.170 local terms energy: -60.250464 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -90.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.604058 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.392 local terms energy: -52.170434 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -82.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.450754 (E_RNA) where: Base-Base interactions energy: -26.268 where: short stacking energy: -26.268 Base-Backbone interact. energy: -0.408 local terms energy: -55.774567 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -78.626329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.626329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.626329 (E_RNA) where: Base-Base interactions energy: -24.893 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.108 local terms energy: -53.625158 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -249.995705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.995705 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.368 local terms energy: -94.609705 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -229.141777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.141777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.141777 (E_RNA) where: Base-Base interactions energy: -145.688 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.203 local terms energy: -83.250434 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -201.912938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912938 (E_RNA) where: Base-Base interactions energy: -121.199 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.161 local terms energy: -80.552543 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -17.586 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -125.246066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.246066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.246066 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.042 local terms energy: -69.381592 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -103.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.238233 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.005 local terms energy: -59.510445 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -6.133 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -109.645056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.645056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.645056 (E_RNA) where: Base-Base interactions energy: -44.239 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.027 local terms energy: -65.378697 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -90.342866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.342866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.342866 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.079 local terms energy: -58.286655 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -107.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.071987 (E_RNA) where: Base-Base interactions energy: -38.046 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.181 local terms energy: -68.845830 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -9.415 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -90.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087924 (E_RNA) where: Base-Base interactions energy: -37.965 where: short stacking energy: -20.241 Base-Backbone interact. energy: -0.407 local terms energy: -51.715283 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -87.650629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.650629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.650629 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.394 local terms energy: -54.215979 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -3.070 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -234.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902120 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.373 local terms energy: -83.839284 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -231.597808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597808 (E_RNA) where: Base-Base interactions energy: -142.058 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.002 local terms energy: -89.537649 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -204.905852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.905852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.905852 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.263 local terms energy: -76.624888 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -119.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.345591 (E_RNA) where: Base-Base interactions energy: -47.933 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.975 local terms energy: -70.437678 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -115.587222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.587222 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -36.084 Base-Backbone interact. energy: -1.068 local terms energy: -75.056957 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -105.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.603083 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.534 local terms energy: -61.717539 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -104.529320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529320 (E_RNA) where: Base-Base interactions energy: -42.444 where: short stacking energy: -42.444 Base-Backbone interact. energy: 0.145 local terms energy: -62.230874 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -9.491 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -93.879959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.879959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.879959 (E_RNA) where: Base-Base interactions energy: -32.949 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.069 local terms energy: -60.862169 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -88.157347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157347 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.207 local terms energy: -52.734906 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -81.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.184845 (E_RNA) where: Base-Base interactions energy: -22.178 where: short stacking energy: -15.777 Base-Backbone interact. energy: -0.818 local terms energy: -58.188521 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -12.376 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -250.824483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.824483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.824483 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.017 local terms energy: -93.451209 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925935 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.003 local terms energy: -79.156377 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -20.642 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -197.295439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.295439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.295439 (E_RNA) where: Base-Base interactions energy: -117.863 where: short stacking energy: -66.772 Base-Backbone interact. energy: -0.065 local terms energy: -79.367502 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -154.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.731975 (E_RNA) where: Base-Base interactions energy: -85.833 where: short stacking energy: -48.799 Base-Backbone interact. energy: -0.688 local terms energy: -68.210324 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -116.736724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736724 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -47.774 Base-Backbone interact. energy: -0.182 local terms energy: -68.780917 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -131.905329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.905329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.905329 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.331 local terms energy: -67.638762 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -95.430627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.430627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.430627 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -42.038 Base-Backbone interact. energy: 0.827 local terms energy: -54.220144 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -86.948772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.948772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.948772 (E_RNA) where: Base-Base interactions energy: -34.111 where: short stacking energy: -30.507 Base-Backbone interact. energy: -0.136 local terms energy: -52.701781 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -87.008013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008013 (E_RNA) where: Base-Base interactions energy: -28.842 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.183 local terms energy: -57.982889 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -85.417182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.417182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.417182 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.574 local terms energy: -47.979222 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -247.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517552 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.640 local terms energy: -89.382607 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -25.633 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -222.444546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.444546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.444546 (E_RNA) where: Base-Base interactions energy: -140.886 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.241 local terms energy: -81.317736 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -202.356099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.356099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.356099 (E_RNA) where: Base-Base interactions energy: -124.118 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.011 local terms energy: -78.227368 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -132.092544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092544 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.071 local terms energy: -74.425340 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -120.326036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.326036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.326036 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.128 local terms energy: -61.702890 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -106.505964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505964 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -47.000 Base-Backbone interact. energy: -0.607 local terms energy: -58.875312 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -103.333903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333903 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -26.159 Base-Backbone interact. energy: 0.162 local terms energy: -53.712184 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -111.044344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.044344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.044344 (E_RNA) where: Base-Base interactions energy: -57.507 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.534 local terms energy: -53.002840 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -89.768852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.768852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768852 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -31.549 Base-Backbone interact. energy: -0.050 local terms energy: -51.480608 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -83.207801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207801 (E_RNA) where: Base-Base interactions energy: -33.735 where: short stacking energy: -28.453 Base-Backbone interact. energy: -1.744 local terms energy: -47.728871 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -252.689551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689551 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.032 local terms energy: -90.059325 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -227.649237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.649237 (E_RNA) where: Base-Base interactions energy: -145.673 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.481 local terms energy: -81.495176 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -185.066118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.066118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.066118 (E_RNA) where: Base-Base interactions energy: -108.427 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.297 local terms energy: -76.341663 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -18.512 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -112.145647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.145647 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -36.819 Base-Backbone interact. energy: -0.163 local terms energy: -70.285334 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -9.735 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -109.627127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.627127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.627127 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.825 local terms energy: -63.054923 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.316 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -110.403502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.403502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.403502 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -41.814 Base-Backbone interact. energy: 0.288 local terms energy: -69.585009 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.741 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -95.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869932 (E_RNA) where: Base-Base interactions energy: -32.347 where: short stacking energy: -29.689 Base-Backbone interact. energy: -0.815 local terms energy: -62.707873 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -7.716 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -89.881994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.881994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881994 (E_RNA) where: Base-Base interactions energy: -30.204 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.103 local terms energy: -59.575547 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.665 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -87.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.498622 (E_RNA) where: Base-Base interactions energy: -28.091 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.089 local terms energy: -59.319462 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -81.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.382308 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -27.679 Base-Backbone interact. energy: 0.192 local terms energy: -52.174072 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -238.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.518926 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.003 local terms energy: -86.962956 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -221.217125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.217125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.217125 (E_RNA) where: Base-Base interactions energy: -139.879 where: short stacking energy: -66.787 Base-Backbone interact. energy: -1.054 local terms energy: -80.284683 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -186.451176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.451176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.451176 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -62.428 Base-Backbone interact. energy: -1.478 local terms energy: -71.531140 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -124.422393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.422393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.422393 (E_RNA) where: Base-Base interactions energy: -56.286 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.155 local terms energy: -67.981137 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -13.422 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -127.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.784865 (E_RNA) where: Base-Base interactions energy: -60.276 where: short stacking energy: -40.054 Base-Backbone interact. energy: -0.525 local terms energy: -66.984081 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -115.143254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.143254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.143254 (E_RNA) where: Base-Base interactions energy: -52.976 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.209 local terms energy: -61.958742 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -6.671 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: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -89.997775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.997775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.997775 (E_RNA) where: Base-Base interactions energy: -30.602 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.231 local terms energy: -59.165036 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -95.886922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.886922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.886922 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -25.857 Base-Backbone interact. energy: -0.777 local terms energy: -59.863056 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -14.730 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -88.275714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275714 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -32.311 Base-Backbone interact. energy: -0.238 local terms energy: -52.270764 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -85.597201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.597201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.597201 (E_RNA) where: Base-Base interactions energy: -25.753 where: short stacking energy: -22.119 Base-Backbone interact. energy: -0.186 local terms energy: -59.658443 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -244.289363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.289363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.289363 (E_RNA) where: Base-Base interactions energy: -157.401 where: short stacking energy: -73.236 Base-Backbone interact. energy: -0.001 local terms energy: -86.888032 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -201.773562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.773562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.773562 (E_RNA) where: Base-Base interactions energy: -127.417 where: short stacking energy: -65.321 Base-Backbone interact. energy: 0.402 local terms energy: -74.759192 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -17.700 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: 385 Temperature: 1.000000 Total energy: -195.949931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.949931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.949931 (E_RNA) where: Base-Base interactions energy: -112.495 where: short stacking energy: -65.779 Base-Backbone interact. energy: -2.042 local terms energy: -81.412373 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -166.489837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.489837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.489837 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -55.213 Base-Backbone interact. energy: -1.301 local terms energy: -74.410644 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -111.075359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.075359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.075359 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.200 local terms energy: -59.472142 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -98.896425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.896425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.896425 (E_RNA) where: Base-Base interactions energy: -36.126 where: short stacking energy: -36.126 Base-Backbone interact. energy: 0.022 local terms energy: -62.792804 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -97.330780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.330780 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -39.204 Base-Backbone interact. energy: -0.195 local terms energy: -54.641940 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -88.322430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.322430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.322430 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.291 local terms energy: -54.072996 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -85.757656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.757656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.757656 (E_RNA) where: Base-Base interactions energy: -29.240 where: short stacking energy: -23.273 Base-Backbone interact. energy: -0.153 local terms energy: -56.364122 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -5.317 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -84.684411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.684411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.684411 (E_RNA) where: Base-Base interactions energy: -36.151 where: short stacking energy: -22.951 Base-Backbone interact. energy: -0.352 local terms energy: -48.180756 where: bonds (distance) C4'-P energy: -5.080 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -238.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.793057 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -80.560 Base-Backbone interact. energy: -0.000 local terms energy: -92.993283 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -219.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323838 (E_RNA) where: Base-Base interactions energy: -138.631 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.007 local terms energy: -80.686265 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -155.372858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.372858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.372858 (E_RNA) where: Base-Base interactions energy: -86.930 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.549 local terms energy: -67.893924 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -14.550 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -156.411556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.411556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.411556 (E_RNA) where: Base-Base interactions energy: -89.796 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.019 local terms energy: -66.597013 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -109.878754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.878754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.878754 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.022 local terms energy: -66.867624 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -5.469 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -114.784899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.784899 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.054 local terms energy: -64.887711 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.995 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: 386 Temperature: 1.200000 Total energy: -91.835993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.835993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.835993 (E_RNA) where: Base-Base interactions energy: -31.762 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.227 local terms energy: -59.846690 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -90.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.106668 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -30.056 Base-Backbone interact. energy: -0.202 local terms energy: -59.848784 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -92.197617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.197617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.197617 (E_RNA) where: Base-Base interactions energy: -32.774 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.233 local terms energy: -59.189737 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -89.690486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.690486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.690486 (E_RNA) where: Base-Base interactions energy: -31.734 where: short stacking energy: -30.391 Base-Backbone interact. energy: 0.211 local terms energy: -58.167642 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -3.420 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -240.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831006 (E_RNA) where: Base-Base interactions energy: -148.254 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.005 local terms energy: -92.571494 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -24.025 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: 387 Temperature: 0.950000 Total energy: -239.522006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.522006 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.866 local terms energy: -81.888829 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -157.020910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.020910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.020910 (E_RNA) where: Base-Base interactions energy: -83.309 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.738 local terms energy: -72.974033 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -153.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.473865 (E_RNA) where: Base-Base interactions energy: -89.343 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.236 local terms energy: -63.894639 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -118.811447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.811447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.811447 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.058 local terms energy: -67.038092 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -97.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.851972 (E_RNA) where: Base-Base interactions energy: -37.660 where: short stacking energy: -37.725 Base-Backbone interact. energy: 0.769 local terms energy: -60.960877 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -92.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.672350 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -39.091 Base-Backbone interact. energy: -0.322 local terms energy: -48.457969 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -4.167 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -91.856736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.856736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.856736 (E_RNA) where: Base-Base interactions energy: -40.517 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.044 local terms energy: -51.295288 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -109.479082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.479082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.479082 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.346 local terms energy: -67.745642 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -91.442087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442087 (E_RNA) where: Base-Base interactions energy: -34.563 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.363 local terms energy: -56.515751 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.991 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -248.295474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.295474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.295474 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -74.925 Base-Backbone interact. energy: -1.055 local terms energy: -84.401518 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -24.593 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -237.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046309 (E_RNA) where: Base-Base interactions energy: -148.039 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.000 local terms energy: -89.006767 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -124.521015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.521015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.521015 (E_RNA) where: Base-Base interactions energy: -49.841 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.178 local terms energy: -74.501953 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.073 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -151.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.174196 (E_RNA) where: Base-Base interactions energy: -85.457 where: short stacking energy: -53.120 Base-Backbone interact. energy: -1.101 local terms energy: -64.616176 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -118.611633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.611633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.611633 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.325 local terms energy: -54.614558 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -1.359 tors. eta vs tors. theta energy: -9.423 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -100.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689826 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.031 local terms energy: -65.154165 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -4.830 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -100.670215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.670215 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -35.043 Base-Backbone interact. energy: -0.375 local terms energy: -55.565397 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -86.817802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.817802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.817802 (E_RNA) where: Base-Base interactions energy: -29.789 where: short stacking energy: -29.725 Base-Backbone interact. energy: -0.407 local terms energy: -56.621926 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -4.005 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -87.010386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.010386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.010386 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -19.806 Base-Backbone interact. energy: -0.356 local terms energy: -55.555396 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -79.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.966960 (E_RNA) where: Base-Base interactions energy: -18.861 where: short stacking energy: -18.861 Base-Backbone interact. energy: -0.095 local terms energy: -61.010823 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -252.126043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.126043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.126043 (E_RNA) where: Base-Base interactions energy: -159.338 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.012 local terms energy: -92.776154 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -237.326376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.326376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.326376 (E_RNA) where: Base-Base interactions energy: -143.764 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.000 local terms energy: -93.561650 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -145.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.097120 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.001 local terms energy: -73.868355 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -17.257 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -152.247161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.247161 (E_RNA) where: Base-Base interactions energy: -85.911 where: short stacking energy: -54.430 Base-Backbone interact. energy: -0.066 local terms energy: -66.269474 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -9.646 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -110.785426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.785426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.785426 (E_RNA) where: Base-Base interactions energy: -43.870 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.222 local terms energy: -66.693534 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -106.605141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605141 (E_RNA) where: Base-Base interactions energy: -45.317 where: short stacking energy: -42.361 Base-Backbone interact. energy: 0.406 local terms energy: -61.693981 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -5.200 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -100.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.977730 (E_RNA) where: Base-Base interactions energy: -39.431 where: short stacking energy: -39.431 Base-Backbone interact. energy: 2.293 local terms energy: -63.840284 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.023 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: 389 Temperature: 1.250000 Total energy: -106.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.808507 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.166 local terms energy: -59.919839 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.955 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -87.919180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.919180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.919180 (E_RNA) where: Base-Base interactions energy: -36.268 where: short stacking energy: -32.076 Base-Backbone interact. energy: 1.604 local terms energy: -53.254492 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -87.288919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.288919 (E_RNA) where: Base-Base interactions energy: -25.041 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.597 local terms energy: -61.650328 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -243.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.533662 (E_RNA) where: Base-Base interactions energy: -157.080 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.001 local terms energy: -86.452000 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -240.748631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.748631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.748631 (E_RNA) where: Base-Base interactions energy: -155.789 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.414 local terms energy: -84.545580 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -165.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.311305 (E_RNA) where: Base-Base interactions energy: -99.315 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.407 local terms energy: -65.589612 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -7.154 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: 390 Temperature: 1.050000 Total energy: -126.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.701899 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -52.561 Base-Backbone interact. energy: -0.142 local terms energy: -71.960369 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -136.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.297867 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.106 local terms energy: -67.562811 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -11.500 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -94.545079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545079 (E_RNA) where: Base-Base interactions energy: -24.379 where: short stacking energy: -18.470 Base-Backbone interact. energy: -0.166 local terms energy: -70.000075 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -95.835306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.835306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.835306 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -33.628 Base-Backbone interact. energy: -0.485 local terms energy: -57.111928 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -1.775 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -92.556454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556454 (E_RNA) where: Base-Base interactions energy: -30.604 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.143 local terms energy: -61.809504 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -88.462795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.462795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.462795 (E_RNA) where: Base-Base interactions energy: -33.624 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.170 local terms energy: -54.668549 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -14.521 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: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -84.192837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.192837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.192837 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.098 local terms energy: -54.255841 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -249.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.878261 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.002 local terms energy: -89.126118 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -237.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.482298 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.771 local terms energy: -85.188188 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -144.723129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.723129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.723129 (E_RNA) where: Base-Base interactions energy: -76.595 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.747 local terms energy: -67.381241 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -146.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.677672 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.087 local terms energy: -68.818872 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -109.308140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.308140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.308140 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.132 local terms energy: -66.262908 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -110.055447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.055447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.055447 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.117 local terms energy: -67.180544 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -4.055 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -90.494305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.494305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.494305 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.529 local terms energy: -51.935944 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -0.831 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -90.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228395 (E_RNA) where: Base-Base interactions energy: -32.202 where: short stacking energy: -28.720 Base-Backbone interact. energy: -0.166 local terms energy: -57.860207 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -87.970492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.970492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970492 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.666 local terms energy: -49.688438 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -76.437772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.437772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.437772 (E_RNA) where: Base-Base interactions energy: -29.346 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.299 local terms energy: -46.793070 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -238.071008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.071008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.071008 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.088 local terms energy: -80.793736 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -238.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.883675 (E_RNA) where: Base-Base interactions energy: -154.908 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.200 local terms energy: -83.775223 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -159.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.647135 (E_RNA) where: Base-Base interactions energy: -78.273 where: short stacking energy: -48.751 Base-Backbone interact. energy: -0.890 local terms energy: -80.483969 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -149.126102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.126102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.126102 (E_RNA) where: Base-Base interactions energy: -80.416 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.010 local terms energy: -68.700079 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -7.135 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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -123.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.721803 (E_RNA) where: Base-Base interactions energy: -57.694 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.269 local terms energy: -65.759106 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -132.097091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.097091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.097091 (E_RNA) where: Base-Base interactions energy: -67.069 where: short stacking energy: -35.254 Base-Backbone interact. energy: -1.533 local terms energy: -63.494677 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -102.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642357 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -41.055 Base-Backbone interact. energy: 1.077 local terms energy: -56.909274 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -90.114187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.114187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114187 (E_RNA) where: Base-Base interactions energy: -29.122 where: short stacking energy: -27.989 Base-Backbone interact. energy: -0.117 local terms energy: -60.875809 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -98.812856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.812856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.812856 (E_RNA) where: Base-Base interactions energy: -38.465 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.130 local terms energy: -60.218314 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -74.351921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.351921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.351921 (E_RNA) where: Base-Base interactions energy: -20.150 where: short stacking energy: -10.767 Base-Backbone interact. energy: -1.174 local terms energy: -53.027817 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: 6.567 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -236.128622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.128622 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.034 local terms energy: -91.948446 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -244.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.008210 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.875 local terms energy: -85.108082 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -151.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.433164 (E_RNA) where: Base-Base interactions energy: -79.442 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.001 local terms energy: -71.990131 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -11.474 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -143.075751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.075751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.075751 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.923 local terms energy: -75.741202 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -11.994 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -156.343015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.343015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.343015 (E_RNA) where: Base-Base interactions energy: -97.724 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.003 local terms energy: -58.615983 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -133.729641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.729641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.729641 (E_RNA) where: Base-Base interactions energy: -58.875 where: short stacking energy: -55.157 Base-Backbone interact. energy: 0.078 local terms energy: -74.932124 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -13.054 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -101.850592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850592 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -32.093 Base-Backbone interact. energy: 0.307 local terms energy: -58.777143 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -95.807401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.807401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.807401 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.105 local terms energy: -62.642993 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -4.665 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -88.676852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.676852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.676852 (E_RNA) where: Base-Base interactions energy: -28.677 where: short stacking energy: -26.881 Base-Backbone interact. energy: -0.258 local terms energy: -59.742445 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -88.451748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.451748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.451748 (E_RNA) where: Base-Base interactions energy: -38.277 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.539 local terms energy: -49.635816 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -9.357 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -250.146105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.146105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.146105 (E_RNA) where: Base-Base interactions energy: -162.011 where: short stacking energy: -78.392 Base-Backbone interact. energy: -0.738 local terms energy: -87.397605 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -225.215242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.215242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.215242 (E_RNA) where: Base-Base interactions energy: -139.359 where: short stacking energy: -69.808 Base-Backbone interact. energy: 0.478 local terms energy: -86.334165 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -146.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.151613 (E_RNA) where: Base-Base interactions energy: -80.171 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.513 local terms energy: -65.467668 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.598 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: 394 Temperature: 1.050000 Total energy: -122.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.697811 (E_RNA) where: Base-Base interactions energy: -57.943 where: short stacking energy: -43.089 Base-Backbone interact. energy: -0.178 local terms energy: -64.576461 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -7.470 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -162.703656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.703656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703656 (E_RNA) where: Base-Base interactions energy: -87.133 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.003 local terms energy: -75.568462 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -13.280 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -116.630503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630503 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -41.113 Base-Backbone interact. energy: -0.005 local terms energy: -69.905118 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -94.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.822470 (E_RNA) where: Base-Base interactions energy: -39.022 where: short stacking energy: -33.883 Base-Backbone interact. energy: -0.286 local terms energy: -55.514606 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -2.688 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -90.609811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.609811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.609811 (E_RNA) where: Base-Base interactions energy: -40.662 where: short stacking energy: -26.184 Base-Backbone interact. energy: -0.083 local terms energy: -49.864246 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -81.613983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.613983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.613983 (E_RNA) where: Base-Base interactions energy: -27.444 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.224 local terms energy: -53.945801 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -82.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.262235 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -28.229 Base-Backbone interact. energy: 0.615 local terms energy: -54.648199 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -238.614711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.614711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614711 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.312 local terms energy: -89.281187 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -231.845780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.845780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.845780 (E_RNA) where: Base-Base interactions energy: -147.048 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.043 local terms energy: -84.754690 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.595 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -132.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275720 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.706 local terms energy: -81.711868 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -132.182731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.182731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.182731 (E_RNA) where: Base-Base interactions energy: -63.976 where: short stacking energy: -46.559 Base-Backbone interact. energy: -0.184 local terms energy: -68.022865 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -7.911 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -111.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.702200 (E_RNA) where: Base-Base interactions energy: -41.944 where: short stacking energy: -41.200 Base-Backbone interact. energy: -0.157 local terms energy: -69.600307 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -9.655 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -118.340012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340012 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -46.637 Base-Backbone interact. energy: -1.289 local terms energy: -66.376467 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -7.259 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -111.534894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534894 (E_RNA) where: Base-Base interactions energy: -46.709 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.193 local terms energy: -64.632179 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -110.055875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.055875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.055875 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.115 local terms energy: -62.613695 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -95.915865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.915865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.915865 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.121 local terms energy: -54.055520 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -3.224 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -91.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.783779 (E_RNA) where: Base-Base interactions energy: -29.608 where: short stacking energy: -26.524 Base-Backbone interact. energy: 0.742 local terms energy: -62.917462 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -226.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.471047 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.063 local terms energy: -83.620609 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -24.282 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -233.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.426830 (E_RNA) where: Base-Base interactions energy: -156.091 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.645 local terms energy: -76.690340 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -21.861 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -160.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.800473 (E_RNA) where: Base-Base interactions energy: -90.980 where: short stacking energy: -35.279 Base-Backbone interact. energy: -2.057 local terms energy: -67.763468 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -137.181996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.181996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.181996 (E_RNA) where: Base-Base interactions energy: -62.728 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.272 local terms energy: -74.181918 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -17.172 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -111.805920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.805920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.805920 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -40.194 Base-Backbone interact. energy: 2.372 local terms energy: -64.640972 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -6.975 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: 396 Temperature: 1.150000 Total energy: -111.104797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.104797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.104797 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -39.444 Base-Backbone interact. energy: -0.043 local terms energy: -63.980604 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -102.410696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.410696 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -41.071 Base-Backbone interact. energy: -1.161 local terms energy: -60.085562 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -89.738711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738711 (E_RNA) where: Base-Base interactions energy: -38.085 where: short stacking energy: -21.979 Base-Backbone interact. energy: 0.950 local terms energy: -52.604330 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -98.768787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.768787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.768787 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -36.243 Base-Backbone interact. energy: 1.248 local terms energy: -56.799559 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -3.779 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -79.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.997804 (E_RNA) where: Base-Base interactions energy: -22.199 where: short stacking energy: -15.683 Base-Backbone interact. energy: -0.846 local terms energy: -56.952725 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.265 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -219.194989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.194989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194989 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -72.526 Base-Backbone interact. energy: 0.208 local terms energy: -78.273454 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -246.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101184 (E_RNA) where: Base-Base interactions energy: -164.362 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.270 local terms energy: -81.469240 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -188.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.485507 (E_RNA) where: Base-Base interactions energy: -114.412 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.097 local terms energy: -73.975833 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -15.210 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -170.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.238843 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.003 local terms energy: -81.736810 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -120.969322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.969322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.969322 (E_RNA) where: Base-Base interactions energy: -50.722 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.154 local terms energy: -70.092932 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -100.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631838 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -37.643 Base-Backbone interact. energy: 0.542 local terms energy: -60.138898 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -7.325 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: 397 Temperature: 1.200000 Total energy: -94.922364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.922364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.922364 (E_RNA) where: Base-Base interactions energy: -34.980 where: short stacking energy: -34.980 Base-Backbone interact. energy: -0.280 local terms energy: -59.663190 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -108.825567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.825567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.825567 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.152 local terms energy: -62.611381 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -92.945900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.945900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.945900 (E_RNA) where: Base-Base interactions energy: -33.966 where: short stacking energy: -22.630 Base-Backbone interact. energy: -0.220 local terms energy: -58.759801 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -89.182279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.182279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.182279 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.412 local terms energy: -54.404891 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -256.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.314902 (E_RNA) where: Base-Base interactions energy: -172.065 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.108 local terms energy: -84.141388 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -22.711 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: 398 Temperature: 0.950000 Total energy: -228.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674062 (E_RNA) where: Base-Base interactions energy: -144.084 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.409 local terms energy: -84.181833 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -24.043 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -204.006699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.006699 (E_RNA) where: Base-Base interactions energy: -117.588 where: short stacking energy: -66.013 Base-Backbone interact. energy: -0.784 local terms energy: -85.634022 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -124.227480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.227480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.227480 (E_RNA) where: Base-Base interactions energy: -60.498 where: short stacking energy: -44.368 Base-Backbone interact. energy: -2.072 local terms energy: -61.657397 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -116.068791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.068791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.068791 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.113 local terms energy: -73.253883 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -99.117336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117336 (E_RNA) where: Base-Base interactions energy: -37.916 where: short stacking energy: -37.751 Base-Backbone interact. energy: -0.432 local terms energy: -60.769403 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -92.920385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.920385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.920385 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.240 local terms energy: -53.277508 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -94.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.911342 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.039 local terms energy: -61.553417 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -84.497668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497668 (E_RNA) where: Base-Base interactions energy: -21.536 where: short stacking energy: -21.536 Base-Backbone interact. energy: -0.049 local terms energy: -62.912059 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -86.745328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.745328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.745328 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -27.244 Base-Backbone interact. energy: -0.261 local terms energy: -54.243224 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -245.232310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.232310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232310 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -77.909 Base-Backbone interact. energy: -0.309 local terms energy: -82.898827 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -23.309 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -236.464357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.464357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.464357 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -80.511 Base-Backbone interact. energy: 1.242 local terms energy: -90.446201 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -195.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.271094 (E_RNA) where: Base-Base interactions energy: -114.628 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.603 local terms energy: -80.040299 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.524 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -118.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.493430 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.587 local terms energy: -65.256407 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -123.645582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.645582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.645582 (E_RNA) where: Base-Base interactions energy: -55.742 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.016 local terms energy: -67.887850 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -99.455413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.455413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455413 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -38.011 Base-Backbone interact. energy: 2.173 local terms energy: -58.522829 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -93.864696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.864696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.864696 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.097 local terms energy: -58.130690 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -7.013 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -92.328102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.328102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.328102 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.264 local terms energy: -62.008726 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -96.389022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.389022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.389022 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.341 local terms energy: -54.115695 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -3.061 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: 399 Temperature: 1.350000 Total energy: -93.601764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.601764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.601764 (E_RNA) where: Base-Base interactions energy: -37.201 where: short stacking energy: -33.711 Base-Backbone interact. energy: 2.147 local terms energy: -58.547881 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -242.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.457754 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.023 local terms energy: -85.883205 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -228.452304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.452304 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -63.484 Base-Backbone interact. energy: -0.004 local terms energy: -86.965113 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -24.358 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -210.148579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.148579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.148579 (E_RNA) where: Base-Base interactions energy: -118.580 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.307 local terms energy: -91.261311 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.373 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -113.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.912359 (E_RNA) where: Base-Base interactions energy: -53.437 where: short stacking energy: -46.320 Base-Backbone interact. energy: -1.445 local terms energy: -59.030331 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -121.180576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.180576 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.456 local terms energy: -70.663243 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -114.111579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.111579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.111579 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.462 local terms energy: -64.815223 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -7.303 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -105.044552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.044552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.044552 (E_RNA) where: Base-Base interactions energy: -55.566 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.512 local terms energy: -48.966050 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -91.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.332795 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.081 local terms energy: -57.794998 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.790 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -91.933632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.933632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.933632 (E_RNA) where: Base-Base interactions energy: -34.051 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.945 local terms energy: -56.938132 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -80.096070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.096070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.096070 (E_RNA) where: Base-Base interactions energy: -25.271 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.271 local terms energy: -54.554493 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: 0.278 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -255.448041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448041 (E_RNA) where: Base-Base interactions energy: -166.831 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.041 local terms energy: -88.576886 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -214.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.324639 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -70.512 Base-Backbone interact. energy: 1.611 local terms energy: -82.640408 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -18.539 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -230.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.568482 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.006 local terms energy: -76.149736 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -8.669 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -129.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.039237 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -39.784 Base-Backbone interact. energy: -1.149 local terms energy: -57.559495 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.733 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -105.351636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351636 (E_RNA) where: Base-Base interactions energy: -45.071 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.682 local terms energy: -59.598643 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -113.404215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.404215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.404215 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.259 local terms energy: -63.698243 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -8.139 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -96.953579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.953579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.953579 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.148 local terms energy: -61.535161 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -97.524966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.524966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.524966 (E_RNA) where: Base-Base interactions energy: -36.916 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.199 local terms energy: -60.410291 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -93.059010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.059010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.059010 (E_RNA) where: Base-Base interactions energy: -29.396 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.229 local terms energy: -63.433642 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -5.669 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -99.915901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915901 (E_RNA) where: Base-Base interactions energy: -38.718 where: short stacking energy: -38.590 Base-Backbone interact. energy: -0.117 local terms energy: -61.080863 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -247.048698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.048698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.048698 (E_RNA) where: Base-Base interactions energy: -160.829 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.061 local terms energy: -86.158509 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -214.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.685184 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.147 local terms energy: -84.816267 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -229.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.696051 (E_RNA) where: Base-Base interactions energy: -144.412 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.245 local terms energy: -85.038416 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -144.614101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.614101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614101 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.461 local terms energy: -69.956002 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -6.710 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -117.751096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.751096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.751096 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.957 local terms energy: -62.947129 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -109.140574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.140574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.140574 (E_RNA) where: Base-Base interactions energy: -41.635 where: short stacking energy: -30.111 Base-Backbone interact. energy: -1.271 local terms energy: -66.234301 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -103.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.574717 (E_RNA) where: Base-Base interactions energy: -43.119 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.446 local terms energy: -60.009810 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -100.204578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.204578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.204578 (E_RNA) where: Base-Base interactions energy: -40.470 where: short stacking energy: -39.471 Base-Backbone interact. energy: 0.427 local terms energy: -60.162220 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -83.992712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.992712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.992712 (E_RNA) where: Base-Base interactions energy: -25.662 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.168 local terms energy: -58.163002 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: 0.796 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -75.484856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.484856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.484856 (E_RNA) where: Base-Base interactions energy: -23.686 where: short stacking energy: -23.686 Base-Backbone interact. energy: 0.038 local terms energy: -51.837365 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -242.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.151995 (E_RNA) where: Base-Base interactions energy: -160.627 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.078 local terms energy: -81.447278 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -212.951123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.951123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.951123 (E_RNA) where: Base-Base interactions energy: -132.320 where: short stacking energy: -72.930 Base-Backbone interact. energy: -0.323 local terms energy: -80.307868 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -227.738229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.738229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.738229 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -72.625 Base-Backbone interact. energy: -0.325 local terms energy: -83.473949 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -139.005941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.005941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.005941 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -35.142 Base-Backbone interact. energy: -2.204 local terms energy: -69.208411 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -111.100394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100394 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -39.587 Base-Backbone interact. energy: -0.097 local terms energy: -68.246436 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -12.173 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -99.146751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.146751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.146751 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.109 local terms energy: -62.425023 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -95.576392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.576392 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.255 local terms energy: -53.664092 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -95.870333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.870333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.870333 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.338 local terms energy: -52.619463 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.071 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -94.636960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.636960 (E_RNA) where: Base-Base interactions energy: -42.350 where: short stacking energy: -27.095 Base-Backbone interact. energy: -0.303 local terms energy: -51.984726 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -10.420 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -91.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.524786 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -30.897 Base-Backbone interact. energy: 1.096 local terms energy: -53.625726 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -235.258317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.258317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258317 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -76.267 Base-Backbone interact. energy: -0.221 local terms energy: -83.240616 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -212.579966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579966 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -64.408 Base-Backbone interact. energy: -1.982 local terms energy: -82.168569 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -230.933597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.933597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.933597 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -64.367 Base-Backbone interact. energy: -0.239 local terms energy: -84.851478 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -120.539631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.539631 (E_RNA) where: Base-Base interactions energy: -51.546 where: short stacking energy: -42.576 Base-Backbone interact. energy: 0.160 local terms energy: -69.153537 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -116.504438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.504438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.504438 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -43.279 Base-Backbone interact. energy: -0.001 local terms energy: -73.225012 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -98.080907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.080907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.080907 (E_RNA) where: Base-Base interactions energy: -34.251 where: short stacking energy: -29.944 Base-Backbone interact. energy: 0.355 local terms energy: -64.184571 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -9.136 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: 404 Temperature: 1.200000 Total energy: -97.870409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.870409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.870409 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -23.226 Base-Backbone interact. energy: -0.860 local terms energy: -53.907468 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -87.411838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411838 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -16.117 Base-Backbone interact. energy: 0.312 local terms energy: -56.543449 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -0.067 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -85.825416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825416 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.201 local terms energy: -50.403169 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -83.375838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.375838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.375838 (E_RNA) where: Base-Base interactions energy: -23.286 where: short stacking energy: -17.238 Base-Backbone interact. energy: -1.471 local terms energy: -58.619064 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -232.951746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.951746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.951746 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.091 local terms energy: -83.333187 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -219.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.846809 (E_RNA) where: Base-Base interactions energy: -127.989 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.004 local terms energy: -91.852891 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -217.853108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.853108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.853108 (E_RNA) where: Base-Base interactions energy: -134.158 where: short stacking energy: -64.698 Base-Backbone interact. energy: -1.134 local terms energy: -82.560958 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -119.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.008736 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -40.540 Base-Backbone interact. energy: -0.145 local terms energy: -76.985259 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.247 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -115.045406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.045406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.045406 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -42.920 Base-Backbone interact. energy: -0.010 local terms energy: -64.068800 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -8.494 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -112.526176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.526176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.526176 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.258 local terms energy: -60.167418 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -104.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.450005 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -45.357 Base-Backbone interact. energy: -0.125 local terms energy: -58.968311 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -5.491 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -96.072938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.072938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.072938 (E_RNA) where: Base-Base interactions energy: -33.116 where: short stacking energy: -31.562 Base-Backbone interact. energy: -0.249 local terms energy: -62.707673 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -85.442856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.442856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.442856 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.137 local terms energy: -51.641066 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -81.792285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.792285 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -30.722 Base-Backbone interact. energy: -0.243 local terms energy: -50.827266 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -4.173 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: 406 Temperature: 0.900000 Total energy: -213.631185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.631185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.631185 (E_RNA) where: Base-Base interactions energy: -122.946 where: short stacking energy: -65.185 Base-Backbone interact. energy: -1.378 local terms energy: -89.306614 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -244.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.053071 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -73.264 Base-Backbone interact. energy: -3.608 local terms energy: -90.562511 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -220.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849657 (E_RNA) where: Base-Base interactions energy: -132.152 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.083 local terms energy: -88.614195 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -134.404400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.404400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.404400 (E_RNA) where: Base-Base interactions energy: -56.643 where: short stacking energy: -56.308 Base-Backbone interact. energy: -0.194 local terms energy: -77.567443 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -9.851 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -111.054607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.054607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.054607 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -34.578 Base-Backbone interact. energy: 1.444 local terms energy: -72.070535 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -113.257222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.257222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.257222 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.559 local terms energy: -63.990203 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -1.556 tors. eta vs tors. theta energy: -7.510 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -92.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.101027 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.099 local terms energy: -54.169999 where: bonds (distance) C4'-P energy: -5.752 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -104.747687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.747687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.747687 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.458 local terms energy: -67.384252 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -99.296937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296937 (E_RNA) where: Base-Base interactions energy: -34.108 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.099 local terms energy: -65.089707 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.550 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -82.395072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.395072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.395072 (E_RNA) where: Base-Base interactions energy: -27.311 where: short stacking energy: -24.632 Base-Backbone interact. energy: -0.025 local terms energy: -55.058535 where: bonds (distance) C4'-P energy: -6.923 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -190.639578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.639578 (E_RNA) where: Base-Base interactions energy: -108.793 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.113 local terms energy: -81.733725 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -236.242070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.242070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.242070 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.005 local terms energy: -88.734487 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -222.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000190 (E_RNA) where: Base-Base interactions energy: -143.848 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.528 local terms energy: -77.624195 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -126.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.209815 (E_RNA) where: Base-Base interactions energy: -60.255 where: short stacking energy: -49.528 Base-Backbone interact. energy: 0.779 local terms energy: -66.734080 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -106.964874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.964874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964874 (E_RNA) where: Base-Base interactions energy: -37.920 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.246 local terms energy: -68.798679 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -6.905 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -103.523761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.523761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.523761 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.364 local terms energy: -63.124559 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -4.232 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -105.097892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.097892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.097892 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -24.726 Base-Backbone interact. energy: 0.269 local terms energy: -62.220946 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -92.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.224466 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -31.381 Base-Backbone interact. energy: -0.150 local terms energy: -57.964970 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -88.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106335 (E_RNA) where: Base-Base interactions energy: -21.253 where: short stacking energy: -20.939 Base-Backbone interact. energy: -0.310 local terms energy: -66.543590 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -88.600586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.600586 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -34.806 Base-Backbone interact. energy: 1.416 local terms energy: -55.210350 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -2.587 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -230.799273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.799273 (E_RNA) where: Base-Base interactions energy: -148.225 where: short stacking energy: -67.542 Base-Backbone interact. energy: 0.401 local terms energy: -82.975405 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -195.008478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.008478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008478 (E_RNA) where: Base-Base interactions energy: -112.661 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.305 local terms energy: -82.042817 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -222.225351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.225351 (E_RNA) where: Base-Base interactions energy: -132.206 where: short stacking energy: -70.411 Base-Backbone interact. energy: -0.050 local terms energy: -89.969441 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -128.515152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515152 (E_RNA) where: Base-Base interactions energy: -58.229 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.258 local terms energy: -70.028044 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -109.068926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068926 (E_RNA) where: Base-Base interactions energy: -44.985 where: short stacking energy: -35.160 Base-Backbone interact. energy: -0.050 local terms energy: -64.033511 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -104.519393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.519393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.519393 (E_RNA) where: Base-Base interactions energy: -38.387 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.034 local terms energy: -66.098162 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -13.593 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -104.634091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.634091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.634091 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.051 local terms energy: -60.188535 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -94.859731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.859731 (E_RNA) where: Base-Base interactions energy: -46.124 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.050 local terms energy: -48.685058 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -100.897825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.897825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897825 (E_RNA) where: Base-Base interactions energy: -38.582 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.091 local terms energy: -62.225365 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -93.148655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148655 (E_RNA) where: Base-Base interactions energy: -39.795 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.027 local terms energy: -53.326429 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -12.152 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -232.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.964321 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.027 local terms energy: -89.292883 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.027 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -218.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.573238 (E_RNA) where: Base-Base interactions energy: -136.535 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.025 local terms energy: -82.013682 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.850 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -204.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.838165 (E_RNA) where: Base-Base interactions energy: -116.694 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.059 local terms energy: -88.085676 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -116.711985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.711985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.711985 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -51.305 Base-Backbone interact. energy: -0.302 local terms energy: -65.104718 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -112.145111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.145111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.145111 (E_RNA) where: Base-Base interactions energy: -42.921 where: short stacking energy: -41.055 Base-Backbone interact. energy: 0.968 local terms energy: -70.192648 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -100.537219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.537219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.537219 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -35.174 Base-Backbone interact. energy: -0.067 local terms energy: -65.296384 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -100.955754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955754 (E_RNA) where: Base-Base interactions energy: -39.577 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.168 local terms energy: -61.211153 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -95.882926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882926 (E_RNA) where: Base-Base interactions energy: -38.577 where: short stacking energy: -36.259 Base-Backbone interact. energy: -0.115 local terms energy: -57.190684 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -91.065752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.065752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.065752 (E_RNA) where: Base-Base interactions energy: -24.249 where: short stacking energy: -20.949 Base-Backbone interact. energy: -1.612 local terms energy: -65.204038 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -0.630 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -83.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.637199 (E_RNA) where: Base-Base interactions energy: -25.457 where: short stacking energy: -24.272 Base-Backbone interact. energy: -0.036 local terms energy: -58.143918 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -236.363091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.363091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.363091 (E_RNA) where: Base-Base interactions energy: -148.276 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.072 local terms energy: -88.015326 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -222.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.104697 (E_RNA) where: Base-Base interactions energy: -140.519 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.007 local terms energy: -81.578020 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -189.780352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.780352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.780352 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.004 local terms energy: -82.904480 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -133.152698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152698 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -54.207 Base-Backbone interact. energy: -0.438 local terms energy: -71.350212 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -117.773564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.773564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.773564 (E_RNA) where: Base-Base interactions energy: -44.631 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.085 local terms energy: -73.057400 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -9.967 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -105.918276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918276 (E_RNA) where: Base-Base interactions energy: -36.024 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.151 local terms energy: -69.743635 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -94.709427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.709427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.709427 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.223 local terms energy: -61.055702 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -93.824076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.824076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.824076 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -35.657 Base-Backbone interact. energy: -0.094 local terms energy: -56.266741 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -83.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.965034 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.103 local terms energy: -49.160307 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -88.355165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.355165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.355165 (E_RNA) where: Base-Base interactions energy: -32.981 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.269 local terms energy: -55.104578 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -234.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.116872 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -81.270 Base-Backbone interact. energy: -1.191 local terms energy: -75.300247 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -24.309 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -208.926345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.926345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.926345 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -59.741 Base-Backbone interact. energy: -1.169 local terms energy: -84.886734 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -19.345 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -238.417498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.417498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417498 (E_RNA) where: Base-Base interactions energy: -151.242 where: short stacking energy: -72.913 Base-Backbone interact. energy: -0.000 local terms energy: -87.175521 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -24.723 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: 411 Temperature: 1.050000 Total energy: -108.427369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.427369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.427369 (E_RNA) where: Base-Base interactions energy: -43.531 where: short stacking energy: -43.531 Base-Backbone interact. energy: 0.381 local terms energy: -65.276841 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -5.708 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -113.710468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.710468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.710468 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.195 local terms energy: -68.440648 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -105.138609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138609 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -41.884 Base-Backbone interact. energy: -0.032 local terms energy: -61.224777 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -8.811 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -99.781628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.781628 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.882 local terms energy: -62.388566 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -9.257 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -96.396795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.396795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.396795 (E_RNA) where: Base-Base interactions energy: -41.841 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.091 local terms energy: -54.465406 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -87.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.201871 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -40.383 Base-Backbone interact. energy: -0.394 local terms energy: -46.424872 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -73.466571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.466571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.466571 (E_RNA) where: Base-Base interactions energy: -20.890 where: short stacking energy: -19.945 Base-Backbone interact. energy: -0.063 local terms energy: -52.513956 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -1.251 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -240.798060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.798060 (E_RNA) where: Base-Base interactions energy: -159.031 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.019 local terms energy: -81.747953 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -213.476948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476948 (E_RNA) where: Base-Base interactions energy: -121.608 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.531 local terms energy: -91.337741 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -224.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.428406 (E_RNA) where: Base-Base interactions energy: -139.924 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.026 local terms energy: -84.478214 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -125.890769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.890769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.890769 (E_RNA) where: Base-Base interactions energy: -55.587 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.011 local terms energy: -70.292911 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -104.927223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.927223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.927223 (E_RNA) where: Base-Base interactions energy: -41.980 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.130 local terms energy: -62.816485 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -97.479580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.479580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.479580 (E_RNA) where: Base-Base interactions energy: -38.758 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.018 local terms energy: -58.703417 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -3.563 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -92.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.162399 (E_RNA) where: Base-Base interactions energy: -28.625 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.172 local terms energy: -63.365122 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -5.424 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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -111.827723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.827723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.827723 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -45.761 Base-Backbone interact. energy: -0.599 local terms energy: -52.365689 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -87.423932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.423932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.423932 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.184 local terms energy: -43.372256 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -9.072 flat angles C4'-P-C4' energy: -5.065 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -91.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.288347 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -38.891 Base-Backbone interact. energy: -0.214 local terms energy: -52.183350 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -3.287 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -238.236065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.236065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.236065 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.002 local terms energy: -89.992385 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -23.895 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: 413 Temperature: 0.950000 Total energy: -223.928221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.928221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.928221 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -69.784 Base-Backbone interact. energy: -1.947 local terms energy: -87.722270 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -233.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806883 (E_RNA) where: Base-Base interactions energy: -144.790 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.242 local terms energy: -88.775043 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -24.016 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -118.618775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618775 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -41.572 Base-Backbone interact. energy: -1.404 local terms energy: -66.555477 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -112.723802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.723802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.723802 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.484 local terms energy: -66.165429 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -10.171 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -96.038693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.038693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.038693 (E_RNA) where: Base-Base interactions energy: -37.896 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.049 local terms energy: -58.093337 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -0.635 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -97.247563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.247563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.247563 (E_RNA) where: Base-Base interactions energy: -32.946 where: short stacking energy: -31.782 Base-Backbone interact. energy: 0.361 local terms energy: -64.663025 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -94.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970982 (E_RNA) where: Base-Base interactions energy: -30.167 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.185 local terms energy: -64.618578 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -92.242839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.242839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.242839 (E_RNA) where: Base-Base interactions energy: -42.602 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.002 local terms energy: -49.638574 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -84.728130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.728130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.728130 (E_RNA) where: Base-Base interactions energy: -30.407 where: short stacking energy: -21.116 Base-Backbone interact. energy: 0.010 local terms energy: -54.331029 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -237.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571607 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -72.363 Base-Backbone interact. energy: -1.181 local terms energy: -85.532158 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -216.076207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.076207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.076207 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.012 local terms energy: -80.624740 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -226.488918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.488918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.488918 (E_RNA) where: Base-Base interactions energy: -149.344 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.286 local terms energy: -76.858915 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.360 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -115.750334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.750334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.750334 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.253 local terms energy: -67.426809 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -8.956 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: 414 Temperature: 1.100000 Total energy: -110.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899510 (E_RNA) where: Base-Base interactions energy: -59.084 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.056 local terms energy: -51.759420 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -0.374 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -99.710103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.710103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.710103 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.363 local terms energy: -62.092503 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.570 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -116.454053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.454053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.454053 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.098 local terms energy: -73.661820 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -11.520 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -100.485479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485479 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.422 local terms energy: -57.395251 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -89.931223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.931223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.931223 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.122 local terms energy: -50.922551 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -82.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.490105 (E_RNA) where: Base-Base interactions energy: -31.686 where: short stacking energy: -27.345 Base-Backbone interact. energy: -0.201 local terms energy: -50.602997 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -242.276427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.276427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.276427 (E_RNA) where: Base-Base interactions energy: -150.409 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.194 local terms energy: -91.673265 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -242.384225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.384225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.384225 (E_RNA) where: Base-Base interactions energy: -157.175 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.065 local terms energy: -85.143927 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -199.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.933412 (E_RNA) where: Base-Base interactions energy: -122.823 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.616 local terms energy: -76.494002 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -146.754286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.754286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.754286 (E_RNA) where: Base-Base interactions energy: -74.746 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.441 local terms energy: -71.567169 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -114.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.850866 (E_RNA) where: Base-Base interactions energy: -44.679 where: short stacking energy: -38.220 Base-Backbone interact. energy: -0.051 local terms energy: -70.120631 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -107.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035482 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -41.384 Base-Backbone interact. energy: -0.002 local terms energy: -65.649583 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -11.901 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -102.431607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.431607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.431607 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.136 local terms energy: -58.881424 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -99.155818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.155818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.155818 (E_RNA) where: Base-Base interactions energy: -38.481 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.063 local terms energy: -60.612101 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -83.393445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.393445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.393445 (E_RNA) where: Base-Base interactions energy: -29.686 where: short stacking energy: -23.634 Base-Backbone interact. energy: 0.962 local terms energy: -54.670068 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -75.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.747748 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -29.773 Base-Backbone interact. energy: -0.110 local terms energy: -42.124440 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -244.098331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.098331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.098331 (E_RNA) where: Base-Base interactions energy: -157.512 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.001 local terms energy: -86.584682 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -234.317253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.317253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.317253 (E_RNA) where: Base-Base interactions energy: -155.689 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.289 local terms energy: -78.339273 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -178.384542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.384542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.384542 (E_RNA) where: Base-Base interactions energy: -108.316 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.004 local terms energy: -70.064205 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -15.483 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -111.542062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.542062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.542062 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -37.126 Base-Backbone interact. energy: 0.890 local terms energy: -58.176669 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -130.917070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.917070 (E_RNA) where: Base-Base interactions energy: -57.788 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.499 local terms energy: -72.629977 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -113.310639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.310639 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.400 local terms energy: -66.836848 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -89.986376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986376 (E_RNA) where: Base-Base interactions energy: -24.086 where: short stacking energy: -24.086 Base-Backbone interact. energy: -0.067 local terms energy: -65.833364 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -85.368503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.368503 (E_RNA) where: Base-Base interactions energy: -27.117 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.648 local terms energy: -57.603471 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -93.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.129604 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -35.355 Base-Backbone interact. energy: -0.055 local terms energy: -50.288789 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -89.891689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.891689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.891689 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.051 local terms energy: -59.853175 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -241.278121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278121 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.021 local terms energy: -90.274152 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.153 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -230.631271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.631271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.631271 (E_RNA) where: Base-Base interactions energy: -144.268 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.698 local terms energy: -85.664600 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -23.325 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -182.551648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.551648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.551648 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.059 local terms energy: -76.445299 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -12.138 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -134.559614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.559614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.559614 (E_RNA) where: Base-Base interactions energy: -68.242 where: short stacking energy: -61.133 Base-Backbone interact. energy: -1.063 local terms energy: -65.254946 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -113.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.213819 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -42.469 Base-Backbone interact. energy: 0.306 local terms energy: -58.485141 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -107.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.775965 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.114 local terms energy: -61.937395 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -99.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.870087 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.170 local terms energy: -57.730639 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -103.395362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.395362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.395362 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.782 local terms energy: -60.181031 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -12.985 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -86.604139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604139 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -28.112 Base-Backbone interact. energy: 1.608 local terms energy: -53.544576 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -2.638 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -87.182179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.182179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.182179 (E_RNA) where: Base-Base interactions energy: -29.087 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.195 local terms energy: -57.900281 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -4.053 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -239.987818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987818 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.005 local terms energy: -78.608357 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -240.495342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.495342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.495342 (E_RNA) where: Base-Base interactions energy: -151.523 where: short stacking energy: -71.078 Base-Backbone interact. energy: -1.060 local terms energy: -87.912152 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -23.503 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -177.536680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.536680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.536680 (E_RNA) where: Base-Base interactions energy: -102.515 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.487 local terms energy: -74.534372 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -117.696130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.696130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.696130 (E_RNA) where: Base-Base interactions energy: -52.246 where: short stacking energy: -41.288 Base-Backbone interact. energy: -0.186 local terms energy: -65.263465 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -11.127 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -113.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.110071 (E_RNA) where: Base-Base interactions energy: -47.815 where: short stacking energy: -46.743 Base-Backbone interact. energy: 0.055 local terms energy: -65.350852 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -6.822 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -95.265576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265576 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -35.759 Base-Backbone interact. energy: -0.755 local terms energy: -58.752191 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -104.263369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.263369 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -32.487 Base-Backbone interact. energy: 0.186 local terms energy: -58.721697 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -82.252270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.252270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.252270 (E_RNA) where: Base-Base interactions energy: -29.367 where: short stacking energy: -21.646 Base-Backbone interact. energy: -0.942 local terms energy: -51.943984 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -91.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.872602 (E_RNA) where: Base-Base interactions energy: -33.292 where: short stacking energy: -33.235 Base-Backbone interact. energy: -0.465 local terms energy: -58.115729 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -86.921453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.921453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.921453 (E_RNA) where: Base-Base interactions energy: -27.450 where: short stacking energy: -27.450 Base-Backbone interact. energy: -0.110 local terms energy: -59.361800 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.986 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -232.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.200176 (E_RNA) where: Base-Base interactions energy: -146.131 where: short stacking energy: -70.467 Base-Backbone interact. energy: -1.055 local terms energy: -85.015151 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -240.984199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.984199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.984199 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.070 local terms energy: -84.528155 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -178.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.144388 (E_RNA) where: Base-Base interactions energy: -102.451 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.094 local terms energy: -75.599448 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -15.762 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -135.910985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.910985 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.040 local terms energy: -75.750358 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -117.040407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.040407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.040407 (E_RNA) where: Base-Base interactions energy: -46.177 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.054 local terms energy: -70.809205 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -116.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.261249 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.143 local terms energy: -67.885311 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -97.601014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.601014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.601014 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.285 local terms energy: -54.611820 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -90.221751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.221751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.221751 (E_RNA) where: Base-Base interactions energy: -29.574 where: short stacking energy: -29.574 Base-Backbone interact. energy: 0.909 local terms energy: -61.556640 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -4.165 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.324027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.324027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.324027 (E_RNA) where: Base-Base interactions energy: -27.674 where: short stacking energy: -27.673 Base-Backbone interact. energy: 1.189 local terms energy: -56.839109 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -85.732368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732368 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -20.500 Base-Backbone interact. energy: -0.461 local terms energy: -55.229838 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -248.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.056324 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.111 local terms energy: -94.027493 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -224.537563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.537563 (E_RNA) where: Base-Base interactions energy: -143.219 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.036 local terms energy: -81.281937 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -11.250 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -163.920676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.920676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.920676 (E_RNA) where: Base-Base interactions energy: -88.740 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.519 local terms energy: -74.661201 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -16.796 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -127.005072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.005072 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.299 local terms energy: -62.702870 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -9.642 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -104.931864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931864 (E_RNA) where: Base-Base interactions energy: -36.971 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.202 local terms energy: -67.758694 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -14.435 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -126.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.621609 (E_RNA) where: Base-Base interactions energy: -52.518 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.087 local terms energy: -74.016238 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -115.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.535241 (E_RNA) where: Base-Base interactions energy: -47.545 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.015 local terms energy: -67.974869 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.789 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -96.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.748423 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -22.384 Base-Backbone interact. energy: 0.475 local terms energy: -54.249921 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -98.766433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.766433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.766433 (E_RNA) where: Base-Base interactions energy: -48.037 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.690 local terms energy: -50.039748 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -82.199803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.199803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.199803 (E_RNA) where: Base-Base interactions energy: -23.833 where: short stacking energy: -23.833 Base-Backbone interact. energy: -0.121 local terms energy: -58.246305 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -1.365 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -242.912964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.912964 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.436 local terms energy: -78.647772 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -24.851 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -238.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.424231 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.000 local terms energy: -92.571332 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -176.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.031384 (E_RNA) where: Base-Base interactions energy: -102.744 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.111 local terms energy: -73.176285 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -121.424694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.424694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.424694 (E_RNA) where: Base-Base interactions energy: -53.962 where: short stacking energy: -42.898 Base-Backbone interact. energy: 1.453 local terms energy: -68.915431 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -119.926931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926931 (E_RNA) where: Base-Base interactions energy: -56.918 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.148 local terms energy: -62.860345 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -102.692133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.692133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.692133 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.957 local terms energy: -61.111286 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -108.015783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.015783 (E_RNA) where: Base-Base interactions energy: -41.337 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.136 local terms energy: -66.542019 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -101.167361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.167361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.167361 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.152 local terms energy: -44.572532 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -6.014 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -5.268 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -86.365874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.365874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.365874 (E_RNA) where: Base-Base interactions energy: -28.002 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.216 local terms energy: -58.147599 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -0.444 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -82.754215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.754215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.754215 (E_RNA) where: Base-Base interactions energy: -28.611 where: short stacking energy: -25.302 Base-Backbone interact. energy: -0.298 local terms energy: -53.844851 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -231.985456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.985456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.985456 (E_RNA) where: Base-Base interactions energy: -150.242 where: short stacking energy: -77.487 Base-Backbone interact. energy: -0.090 local terms energy: -81.653497 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.009 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -249.025890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.025890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.025890 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.056 local terms energy: -88.271338 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -139.604461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604461 (E_RNA) where: Base-Base interactions energy: -72.441 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.242 local terms energy: -66.921217 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -152.892016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.892016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.892016 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -47.908 Base-Backbone interact. energy: 0.104 local terms energy: -65.264394 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -113.316963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.316963 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -43.124 Base-Backbone interact. energy: 0.616 local terms energy: -63.745738 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -94.077600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077600 (E_RNA) where: Base-Base interactions energy: -41.609 where: short stacking energy: -40.871 Base-Backbone interact. energy: 1.812 local terms energy: -54.280912 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -100.262474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.262474 (E_RNA) where: Base-Base interactions energy: -31.985 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.228 local terms energy: -68.049462 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -5.833 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -103.289192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.289192 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -36.233 Base-Backbone interact. energy: -0.177 local terms energy: -66.553235 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -85.528448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.528448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.528448 (E_RNA) where: Base-Base interactions energy: -24.550 where: short stacking energy: -18.411 Base-Backbone interact. energy: -0.926 local terms energy: -60.052740 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: 0.727 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -74.546097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.546097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.546097 (E_RNA) where: Base-Base interactions energy: -28.227 where: short stacking energy: -16.630 Base-Backbone interact. energy: -0.243 local terms energy: -46.076251 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -229.042990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.042990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.042990 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.001 local terms energy: -80.533173 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -9.187 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -231.896512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.896512 (E_RNA) where: Base-Base interactions energy: -143.800 where: short stacking energy: -63.920 Base-Backbone interact. energy: -0.338 local terms energy: -87.758396 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.774 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -137.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.896465 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.078 local terms energy: -72.995146 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -111.484323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.484323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.484323 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.176 local terms energy: -71.003640 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -130.349944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.349944 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -42.058 Base-Backbone interact. energy: -0.015 local terms energy: -66.596383 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -122.619298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.619298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.619298 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.114 local terms energy: -73.506940 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -111.274766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.274766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.274766 (E_RNA) where: Base-Base interactions energy: -52.524 where: short stacking energy: -50.328 Base-Backbone interact. energy: -1.091 local terms energy: -57.659760 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -89.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.288378 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.298 local terms energy: -48.022652 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -1.328 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -88.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.336920 (E_RNA) where: Base-Base interactions energy: -31.711 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.015 local terms energy: -56.610925 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -91.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.793091 (E_RNA) where: Base-Base interactions energy: -33.112 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.584 local terms energy: -58.097154 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -2.813 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -236.023169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.023169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.023169 (E_RNA) where: Base-Base interactions energy: -147.794 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.174 local terms energy: -88.055788 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -219.663014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.663014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.663014 (E_RNA) where: Base-Base interactions energy: -138.862 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.006 local terms energy: -80.794862 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -126.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.600707 (E_RNA) where: Base-Base interactions energy: -61.022 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.081 local terms energy: -65.496940 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -15.697 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -117.615447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.615447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.615447 (E_RNA) where: Base-Base interactions energy: -52.852 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.372 local terms energy: -64.392410 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -113.512076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.512076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.512076 (E_RNA) where: Base-Base interactions energy: -56.414 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.823 local terms energy: -56.274548 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -106.361099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.361099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.361099 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.208 local terms energy: -64.846529 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -101.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.233155 (E_RNA) where: Base-Base interactions energy: -42.170 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.475 local terms energy: -58.588579 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -93.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090973 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.528 local terms energy: -52.099818 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -0.455 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -80.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.564219 (E_RNA) where: Base-Base interactions energy: -21.558 where: short stacking energy: -18.394 Base-Backbone interact. energy: -0.229 local terms energy: -58.776797 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -74.764984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.764984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.764984 (E_RNA) where: Base-Base interactions energy: -28.458 where: short stacking energy: -22.393 Base-Backbone interact. energy: 0.365 local terms energy: -46.672053 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: 7.540 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -241.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.714313 (E_RNA) where: Base-Base interactions energy: -158.650 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.081 local terms energy: -82.983269 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -228.585021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.585021 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.007 local terms energy: -87.300160 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -132.624002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.624002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.624002 (E_RNA) where: Base-Base interactions energy: -61.404 where: short stacking energy: -61.009 Base-Backbone interact. energy: 0.428 local terms energy: -71.647114 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -131.690193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.690193 (E_RNA) where: Base-Base interactions energy: -61.927 where: short stacking energy: -38.173 Base-Backbone interact. energy: -0.217 local terms energy: -69.546135 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -5.945 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -140.290715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.290715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.290715 (E_RNA) where: Base-Base interactions energy: -74.342 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.182 local terms energy: -65.765831 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -14.844 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -120.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.330576 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.084 local terms energy: -61.892539 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.896 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -96.185314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.185314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.185314 (E_RNA) where: Base-Base interactions energy: -42.727 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.173 local terms energy: -53.285278 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -3.562 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -102.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921460 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.105 local terms energy: -54.457680 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -2.523 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -101.431101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.431101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.431101 (E_RNA) where: Base-Base interactions energy: -37.450 where: short stacking energy: -32.630 Base-Backbone interact. energy: -0.019 local terms energy: -63.961616 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -85.713171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.713171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.713171 (E_RNA) where: Base-Base interactions energy: -28.663 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.398 local terms energy: -56.652171 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -250.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061122 (E_RNA) where: Base-Base interactions energy: -161.657 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.271 local terms energy: -88.133582 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -230.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733944 (E_RNA) where: Base-Base interactions energy: -137.911 where: short stacking energy: -74.398 Base-Backbone interact. energy: -0.006 local terms energy: -92.817006 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -152.339205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339205 (E_RNA) where: Base-Base interactions energy: -82.903 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.335 local terms energy: -69.101386 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -148.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.366571 (E_RNA) where: Base-Base interactions energy: -69.057 where: short stacking energy: -59.476 Base-Backbone interact. energy: 0.071 local terms energy: -79.380563 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -156.767224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.767224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.767224 (E_RNA) where: Base-Base interactions energy: -83.446 where: short stacking energy: -50.423 Base-Backbone interact. energy: -0.136 local terms energy: -73.184829 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -110.397252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.397252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397252 (E_RNA) where: Base-Base interactions energy: -46.391 where: short stacking energy: -42.863 Base-Backbone interact. energy: 2.210 local terms energy: -66.216342 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -9.506 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -88.840191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.840191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840191 (E_RNA) where: Base-Base interactions energy: -27.440 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.255 local terms energy: -61.144762 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -90.098005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.098005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.098005 (E_RNA) where: Base-Base interactions energy: -28.090 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.363 local terms energy: -61.645035 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -0.944 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -85.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.070665 (E_RNA) where: Base-Base interactions energy: -23.570 where: short stacking energy: -21.354 Base-Backbone interact. energy: -0.358 local terms energy: -61.142894 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -2.458 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -84.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.281267 (E_RNA) where: Base-Base interactions energy: -28.832 where: short stacking energy: -28.248 Base-Backbone interact. energy: 0.250 local terms energy: -55.699276 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -248.169264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.169264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.169264 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.013 local terms energy: -95.193455 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -222.263260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263260 (E_RNA) where: Base-Base interactions energy: -139.423 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.571 local terms energy: -82.269587 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -18.817 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -163.199255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.199255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.199255 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.311 local terms energy: -82.706258 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -186.048586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.048586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.048586 (E_RNA) where: Base-Base interactions energy: -108.662 where: short stacking energy: -56.535 Base-Backbone interact. energy: -0.144 local terms energy: -77.242903 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -18.156 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: 427 Temperature: 1.100000 Total energy: -122.995502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.995502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.995502 (E_RNA) where: Base-Base interactions energy: -49.836 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.090 local terms energy: -73.069842 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -101.778974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.778974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.778974 (E_RNA) where: Base-Base interactions energy: -38.370 where: short stacking energy: -38.370 Base-Backbone interact. energy: -0.139 local terms energy: -63.270912 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -104.298830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.298830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.298830 (E_RNA) where: Base-Base interactions energy: -44.945 where: short stacking energy: -30.944 Base-Backbone interact. energy: -0.220 local terms energy: -59.132997 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: 5.558 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -94.476340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.476340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.476340 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.307 local terms energy: -61.274280 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -79.239574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.239574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.239574 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.062 local terms energy: -50.325901 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -75.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.344197 (E_RNA) where: Base-Base interactions energy: -25.737 where: short stacking energy: -21.031 Base-Backbone interact. energy: -0.791 local terms energy: -48.815822 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -236.885463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885463 (E_RNA) where: Base-Base interactions energy: -155.201 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.101 local terms energy: -81.583664 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.365 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -229.376469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.376469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.376469 (E_RNA) where: Base-Base interactions energy: -150.928 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.516 local terms energy: -77.932092 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -187.661931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.661931 (E_RNA) where: Base-Base interactions energy: -107.673 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.997 local terms energy: -78.992549 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -157.248015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.248015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.248015 (E_RNA) where: Base-Base interactions energy: -80.341 where: short stacking energy: -46.370 Base-Backbone interact. energy: -1.066 local terms energy: -75.840660 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -109.027106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.027106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.027106 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -44.326 Base-Backbone interact. energy: -0.099 local terms energy: -64.601829 where: bonds (distance) C4'-P energy: -7.453 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -10.756 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -96.316233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.316233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316233 (E_RNA) where: Base-Base interactions energy: -44.909 where: short stacking energy: -31.625 Base-Backbone interact. energy: 0.243 local terms energy: -51.650045 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -103.893550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.893550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.893550 (E_RNA) where: Base-Base interactions energy: -41.686 where: short stacking energy: -41.686 Base-Backbone interact. energy: -0.153 local terms energy: -62.054585 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -10.468 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -93.558576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.558576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.558576 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.152 local terms energy: -58.023441 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -86.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318112 (E_RNA) where: Base-Base interactions energy: -31.187 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.193 local terms energy: -54.938713 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -8.127 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -76.951867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.951867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.951867 (E_RNA) where: Base-Base interactions energy: -31.393 where: short stacking energy: -22.945 Base-Backbone interact. energy: -3.309 local terms energy: -42.250338 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -235.943375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.943375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943375 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -70.789 Base-Backbone interact. energy: -0.008 local terms energy: -89.172064 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -22.734 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -212.072146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.072146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.072146 (E_RNA) where: Base-Base interactions energy: -130.386 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.876 local terms energy: -80.809441 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -178.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.947643 (E_RNA) where: Base-Base interactions energy: -97.221 where: short stacking energy: -46.488 Base-Backbone interact. energy: -0.816 local terms energy: -80.910291 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -13.228 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -160.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.754366 (E_RNA) where: Base-Base interactions energy: -85.788 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.740 local terms energy: -74.226240 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -105.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.079336 (E_RNA) where: Base-Base interactions energy: -36.947 where: short stacking energy: -36.947 Base-Backbone interact. energy: -0.438 local terms energy: -67.693986 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -8.164 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -119.324424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.324424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.324424 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.124 local terms energy: -62.305629 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -4.993 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -92.058173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.058173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.058173 (E_RNA) where: Base-Base interactions energy: -32.565 where: short stacking energy: -23.782 Base-Backbone interact. energy: -0.654 local terms energy: -58.839204 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.504 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -90.237661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.237661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.237661 (E_RNA) where: Base-Base interactions energy: -26.335 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.173 local terms energy: -63.728881 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -6.872 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: 429 Temperature: 1.300000 Total energy: -89.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352892 (E_RNA) where: Base-Base interactions energy: -42.331 where: short stacking energy: -28.154 Base-Backbone interact. energy: -1.202 local terms energy: -45.820685 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -2.535 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -82.512400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.512400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.512400 (E_RNA) where: Base-Base interactions energy: -33.897 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.302 local terms energy: -48.313666 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -235.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.224384 (E_RNA) where: Base-Base interactions energy: -143.713 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.356 local terms energy: -91.154543 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -241.601908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601908 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.339 local terms energy: -86.957371 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -167.988220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.988220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.988220 (E_RNA) where: Base-Base interactions energy: -91.133 where: short stacking energy: -57.786 Base-Backbone interact. energy: 0.751 local terms energy: -77.605858 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -173.209545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.209545 (E_RNA) where: Base-Base interactions energy: -110.162 where: short stacking energy: -53.979 Base-Backbone interact. energy: -1.335 local terms energy: -61.712671 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.944 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: 430 Temperature: 1.100000 Total energy: -106.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.913712 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.129 local terms energy: -66.393071 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -8.639 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -102.249395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.249395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.249395 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -35.165 Base-Backbone interact. energy: -0.194 local terms energy: -61.829738 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -101.469641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.469641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.469641 (E_RNA) where: Base-Base interactions energy: -34.944 where: short stacking energy: -26.076 Base-Backbone interact. energy: 0.021 local terms energy: -66.546507 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -94.628826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.628826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.628826 (E_RNA) where: Base-Base interactions energy: -31.372 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.319 local terms energy: -62.938328 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -87.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.575369 (E_RNA) where: Base-Base interactions energy: -28.520 where: short stacking energy: -28.520 Base-Backbone interact. energy: -1.007 local terms energy: -58.048291 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -4.522 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: 430 Temperature: 1.350000 Total energy: -86.267978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267978 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -35.917 Base-Backbone interact. energy: 0.572 local terms energy: -50.923111 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -248.336002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.336002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.336002 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -72.143 Base-Backbone interact. energy: -0.056 local terms energy: -83.823253 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -234.216942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.216942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.216942 (E_RNA) where: Base-Base interactions energy: -152.462 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.541 local terms energy: -81.214027 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -166.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.496949 (E_RNA) where: Base-Base interactions energy: -86.540 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.438 local terms energy: -79.518755 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -11.501 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -194.406928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.406928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.406928 (E_RNA) where: Base-Base interactions energy: -113.860 where: short stacking energy: -59.362 Base-Backbone interact. energy: 0.026 local terms energy: -80.572429 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -115.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163820 (E_RNA) where: Base-Base interactions energy: -58.127 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.342 local terms energy: -56.695070 where: bonds (distance) C4'-P energy: -3.049 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -6.538 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -98.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.625290 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.130 local terms energy: -60.424669 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -2.833 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -116.481644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.481644 (E_RNA) where: Base-Base interactions energy: -58.405 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.017 local terms energy: -58.060083 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -94.434724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.434724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.434724 (E_RNA) where: Base-Base interactions energy: -37.091 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.039 local terms energy: -57.304108 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -82.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.975687 (E_RNA) where: Base-Base interactions energy: -25.049 where: short stacking energy: -25.049 Base-Backbone interact. energy: -0.321 local terms energy: -57.605621 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -91.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.151162 (E_RNA) where: Base-Base interactions energy: -33.135 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.384 local terms energy: -57.631976 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -248.941105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.941105 (E_RNA) where: Base-Base interactions energy: -162.668 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.320 local terms energy: -85.952733 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -24.118 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -233.750021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.750021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.750021 (E_RNA) where: Base-Base interactions energy: -147.463 where: short stacking energy: -74.576 Base-Backbone interact. energy: 0.484 local terms energy: -86.771422 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -195.574527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.574527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.574527 (E_RNA) where: Base-Base interactions energy: -112.164 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.006 local terms energy: -83.404168 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -161.612898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.612898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.612898 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.440 local terms energy: -70.737560 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -106.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.632766 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.114 local terms energy: -61.566393 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -101.542189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.542189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.542189 (E_RNA) where: Base-Base interactions energy: -42.113 where: short stacking energy: -31.730 Base-Backbone interact. energy: 0.730 local terms energy: -60.159393 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -96.688586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.688586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.688586 (E_RNA) where: Base-Base interactions energy: -37.991 where: short stacking energy: -35.289 Base-Backbone interact. energy: -0.317 local terms energy: -58.381415 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -93.673322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.673322 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -27.834 Base-Backbone interact. energy: -1.093 local terms energy: -49.365629 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -85.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.093183 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.005 local terms energy: -52.565700 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -76.069246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.069246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.069246 (E_RNA) where: Base-Base interactions energy: -22.921 where: short stacking energy: -23.221 Base-Backbone interact. energy: -0.069 local terms energy: -53.079242 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -236.000174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.000174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.000174 (E_RNA) where: Base-Base interactions energy: -150.251 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.007 local terms energy: -85.742319 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -234.543271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.543271 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.005 local terms energy: -79.737640 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -201.083478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.083478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.083478 (E_RNA) where: Base-Base interactions energy: -117.734 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.014 local terms energy: -83.335620 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.811 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -125.806460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.806460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.806460 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.570 local terms energy: -72.442801 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -179.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.222820 (E_RNA) where: Base-Base interactions energy: -109.140 where: short stacking energy: -54.532 Base-Backbone interact. energy: 0.725 local terms energy: -70.807441 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -96.629204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.629204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.629204 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.249 local terms energy: -57.412529 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: 0.435 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: 433 Temperature: 1.200000 Total energy: -108.750887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.750887 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.286 local terms energy: -54.371538 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -100.702237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.702237 (E_RNA) where: Base-Base interactions energy: -48.932 where: short stacking energy: -33.650 Base-Backbone interact. energy: -1.265 local terms energy: -50.504898 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -82.663513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.663513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.663513 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.028 local terms energy: -60.478384 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -84.872807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.872807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.872807 (E_RNA) where: Base-Base interactions energy: -21.872 where: short stacking energy: -17.264 Base-Backbone interact. energy: -0.292 local terms energy: -62.708981 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -235.791346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.791346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.791346 (E_RNA) where: Base-Base interactions energy: -146.243 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.323 local terms energy: -89.225771 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -235.507161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507161 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.078 local terms energy: -87.472366 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -217.674111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.674111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.674111 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -68.341 Base-Backbone interact. energy: 0.593 local terms energy: -88.768587 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -23.709 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -113.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.127912 (E_RNA) where: Base-Base interactions energy: -53.044 where: short stacking energy: -38.758 Base-Backbone interact. energy: 1.131 local terms energy: -61.214988 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -172.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.282658 (E_RNA) where: Base-Base interactions energy: -101.601 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.020 local terms energy: -70.661380 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -102.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642562 (E_RNA) where: Base-Base interactions energy: -34.334 where: short stacking energy: -27.061 Base-Backbone interact. energy: -0.019 local terms energy: -68.289539 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -110.145925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.145925 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -24.134 Base-Backbone interact. energy: 1.154 local terms energy: -64.668243 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -92.470870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.470870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.470870 (E_RNA) where: Base-Base interactions energy: -32.548 where: short stacking energy: -32.548 Base-Backbone interact. energy: -0.067 local terms energy: -59.855898 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -84.979545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.979545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.979545 (E_RNA) where: Base-Base interactions energy: -30.100 where: short stacking energy: -25.456 Base-Backbone interact. energy: -0.260 local terms energy: -54.618966 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -88.093627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.093627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.093627 (E_RNA) where: Base-Base interactions energy: -36.932 where: short stacking energy: -26.783 Base-Backbone interact. energy: -0.190 local terms energy: -50.971806 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -245.238495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.238495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.238495 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.892 local terms energy: -88.615684 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -243.813070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813070 (E_RNA) where: Base-Base interactions energy: -153.300 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.225 local terms energy: -90.288089 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.700 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -187.094608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.094608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.094608 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -56.071 Base-Backbone interact. energy: 1.135 local terms energy: -79.217782 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -198.215882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.215882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.215882 (E_RNA) where: Base-Base interactions energy: -118.405 where: short stacking energy: -53.663 Base-Backbone interact. energy: -0.300 local terms energy: -79.510816 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -108.242872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242872 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.558 local terms energy: -63.082988 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -1.714 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -96.697042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.697042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.697042 (E_RNA) where: Base-Base interactions energy: -34.695 where: short stacking energy: -24.294 Base-Backbone interact. energy: -1.928 local terms energy: -60.073625 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -4.990 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -108.429067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429067 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.004 local terms energy: -62.867343 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -96.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.088758 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.133 local terms energy: -60.117693 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -102.366856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.366856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366856 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.135 local terms energy: -57.733382 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -89.569768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.569768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.569768 (E_RNA) where: Base-Base interactions energy: -29.620 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.173 local terms energy: -59.777452 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -242.722731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722731 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -77.428 Base-Backbone interact. energy: 2.000 local terms energy: -91.057230 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -235.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.312045 (E_RNA) where: Base-Base interactions energy: -149.299 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.483 local terms energy: -85.530244 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -19.651 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: 436 Temperature: 1.000000 Total energy: -214.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292879 (E_RNA) where: Base-Base interactions energy: -132.024 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.059 local terms energy: -82.210028 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -20.393 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -186.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.305588 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.049 local terms energy: -80.715717 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -127.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.789142 (E_RNA) where: Base-Base interactions energy: -59.070 where: short stacking energy: -39.831 Base-Backbone interact. energy: 0.022 local terms energy: -68.741103 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -93.749009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.749009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.749009 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.041 local terms energy: -60.750887 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -106.057386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057386 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.003 local terms energy: -64.201610 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -95.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.470651 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.069 local terms energy: -54.206851 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -86.245854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.245854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.245854 (E_RNA) where: Base-Base interactions energy: -42.836 where: short stacking energy: -40.599 Base-Backbone interact. energy: -0.945 local terms energy: -42.465154 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -86.601764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.601764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.601764 (E_RNA) where: Base-Base interactions energy: -29.470 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.570 local terms energy: -56.561342 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -247.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.501803 (E_RNA) where: Base-Base interactions energy: -156.693 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.912 local terms energy: -89.896843 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -228.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.008723 (E_RNA) where: Base-Base interactions energy: -141.162 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.098 local terms energy: -86.749159 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.908 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: 437 Temperature: 1.000000 Total energy: -218.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367787 (E_RNA) where: Base-Base interactions energy: -127.621 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.020 local terms energy: -90.726729 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -197.505053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.505053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.505053 (E_RNA) where: Base-Base interactions energy: -119.521 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.001 local terms energy: -77.982608 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -110.478247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.478247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.478247 (E_RNA) where: Base-Base interactions energy: -46.036 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.487 local terms energy: -63.955729 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -8.351 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -100.530973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.530973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530973 (E_RNA) where: Base-Base interactions energy: -44.983 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.121 local terms energy: -55.426265 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -1.146 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -95.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.362111 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.350 local terms energy: -58.388133 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -87.808306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.808306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.808306 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.211 local terms energy: -54.956304 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -92.815414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.815414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815414 (E_RNA) where: Base-Base interactions energy: -38.043 where: short stacking energy: -38.043 Base-Backbone interact. energy: -0.029 local terms energy: -54.742857 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -2.483 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -86.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.468089 (E_RNA) where: Base-Base interactions energy: -32.996 where: short stacking energy: -32.588 Base-Backbone interact. energy: 1.241 local terms energy: -54.713640 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -248.165178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.165178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.165178 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.107 local terms energy: -91.197547 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -233.252738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.252738 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.139 local terms energy: -84.445913 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -215.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218090 (E_RNA) where: Base-Base interactions energy: -122.788 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.841 local terms energy: -91.589412 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -202.960566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.960566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.960566 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -61.392 Base-Backbone interact. energy: -1.322 local terms energy: -88.838397 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -129.573860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.573860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.573860 (E_RNA) where: Base-Base interactions energy: -59.858 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.090 local terms energy: -69.625351 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -106.174332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.174332 (E_RNA) where: Base-Base interactions energy: -41.564 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.107 local terms energy: -64.503547 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -98.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.546002 (E_RNA) where: Base-Base interactions energy: -29.674 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.134 local terms energy: -68.737807 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -8.917 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -88.449818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.449818 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -25.421 Base-Backbone interact. energy: -0.184 local terms energy: -58.276586 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -88.332298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.332298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.332298 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.321 local terms energy: -57.586503 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -85.588204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.588204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.588204 (E_RNA) where: Base-Base interactions energy: -21.434 where: short stacking energy: -21.434 Base-Backbone interact. energy: -1.095 local terms energy: -63.058998 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -238.335905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.335905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.335905 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.002 local terms energy: -84.712752 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -240.843762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.843762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.843762 (E_RNA) where: Base-Base interactions energy: -156.325 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.384 local terms energy: -84.133861 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.210 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -204.452275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.452275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.452275 (E_RNA) where: Base-Base interactions energy: -129.484 where: short stacking energy: -70.258 Base-Backbone interact. energy: -1.140 local terms energy: -73.828351 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -228.397930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.397930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.397930 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.013 local terms energy: -86.621389 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -24.466 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -119.085269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.085269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.085269 (E_RNA) where: Base-Base interactions energy: -51.134 where: short stacking energy: -46.854 Base-Backbone interact. energy: -0.259 local terms energy: -67.692304 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -9.714 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -99.017291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.017291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.017291 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -39.063 Base-Backbone interact. energy: -0.319 local terms energy: -59.636092 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -100.808497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.808497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.808497 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.457 local terms energy: -64.118680 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -82.828035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.828035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.828035 (E_RNA) where: Base-Base interactions energy: -29.597 where: short stacking energy: -26.737 Base-Backbone interact. energy: -1.028 local terms energy: -52.203169 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: 1.068 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -96.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.269115 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -19.426 Base-Backbone interact. energy: -0.136 local terms energy: -60.785592 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -85.661741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.661741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.661741 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -29.407 Base-Backbone interact. energy: -0.080 local terms energy: -55.097629 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -235.100148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.100148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100148 (E_RNA) where: Base-Base interactions energy: -142.194 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.761 local terms energy: -92.144208 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -239.156386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.156386 (E_RNA) where: Base-Base interactions energy: -151.315 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.097 local terms energy: -87.744739 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -24.166 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -212.599266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.599266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.599266 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -66.728 Base-Backbone interact. energy: -1.027 local terms energy: -81.501219 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -193.716948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.716948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.716948 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.000 local terms energy: -79.154140 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.023 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -100.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.328409 (E_RNA) where: Base-Base interactions energy: -48.993 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.298 local terms energy: -51.037680 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -7.537 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -11.683 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -107.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.222722 (E_RNA) where: Base-Base interactions energy: -42.482 where: short stacking energy: -41.358 Base-Backbone interact. energy: 2.671 local terms energy: -67.411426 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -111.286767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.286767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.286767 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -46.189 Base-Backbone interact. energy: -0.814 local terms energy: -61.471150 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -7.547 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -110.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.009320 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -40.509 Base-Backbone interact. energy: -0.126 local terms energy: -69.373641 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -95.837455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.837455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.837455 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.125 local terms energy: -64.362538 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -88.783850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.783850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.783850 (E_RNA) where: Base-Base interactions energy: -32.050 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.444 local terms energy: -56.290033 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -240.300946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.300946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.300946 (E_RNA) where: Base-Base interactions energy: -150.046 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.024 local terms energy: -90.230968 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -227.100798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100798 (E_RNA) where: Base-Base interactions energy: -139.363 where: short stacking energy: -58.034 Base-Backbone interact. energy: -1.260 local terms energy: -86.477390 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -217.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.562856 (E_RNA) where: Base-Base interactions energy: -130.160 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.003 local terms energy: -87.399809 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -205.823675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.823675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.823675 (E_RNA) where: Base-Base interactions energy: -124.611 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.354 local terms energy: -80.859171 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -20.360 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -107.336280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.336280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.336280 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -36.674 Base-Backbone interact. energy: -0.261 local terms energy: -57.108853 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -4.026 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -106.638366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638366 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.007 local terms energy: -73.908351 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -105.176629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.176629 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -41.065 Base-Backbone interact. energy: -1.951 local terms energy: -57.903903 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -96.308663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.308663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.308663 (E_RNA) where: Base-Base interactions energy: -38.708 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.078 local terms energy: -57.522218 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -6.096 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -85.878406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878406 (E_RNA) where: Base-Base interactions energy: -34.599 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.501 local terms energy: -50.778115 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -8.916 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -83.492225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.492225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.492225 (E_RNA) where: Base-Base interactions energy: -44.623 where: short stacking energy: -36.349 Base-Backbone interact. energy: 0.236 local terms energy: -39.105377 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -1.271 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -242.578133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.578133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.578133 (E_RNA) where: Base-Base interactions energy: -154.081 where: short stacking energy: -68.415 Base-Backbone interact. energy: -1.443 local terms energy: -87.054351 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -242.534924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.534924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.534924 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.448 local terms energy: -89.522699 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -234.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.299303 (E_RNA) where: Base-Base interactions energy: -144.782 where: short stacking energy: -73.500 Base-Backbone interact. energy: -1.323 local terms energy: -88.194302 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -191.624798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.624798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.624798 (E_RNA) where: Base-Base interactions energy: -110.732 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.079 local terms energy: -80.813719 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -17.962 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: 442 Temperature: 1.100000 Total energy: -105.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.478411 (E_RNA) where: Base-Base interactions energy: -43.227 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.386 local terms energy: -61.865784 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 2.112 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -99.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915991 (E_RNA) where: Base-Base interactions energy: -44.114 where: short stacking energy: -41.309 Base-Backbone interact. energy: 2.349 local terms energy: -58.151166 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -96.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342088 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -34.274 Base-Backbone interact. energy: 0.042 local terms energy: -58.276136 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -110.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136461 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -37.984 Base-Backbone interact. energy: -0.958 local terms energy: -60.628721 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -89.210985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.210985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.210985 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.280 local terms energy: -55.168953 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -0.796 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.695543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695543 (E_RNA) where: Base-Base interactions energy: -28.778 where: short stacking energy: -23.875 Base-Backbone interact. energy: -1.260 local terms energy: -53.657528 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -230.405507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405507 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.416 local terms energy: -88.288355 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -237.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.631624 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.001 local terms energy: -88.451543 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -24.827 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -236.748708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.748708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.748708 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.208 local terms energy: -83.668706 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -184.093127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.093127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.093127 (E_RNA) where: Base-Base interactions energy: -113.153 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.943 local terms energy: -69.997285 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -114.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917266 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -39.167 Base-Backbone interact. energy: -1.167 local terms energy: -67.806943 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -110.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.105341 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.137 local terms energy: -62.712666 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -113.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.206673 (E_RNA) where: Base-Base interactions energy: -55.947 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.174 local terms energy: -57.085699 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -11.056 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -90.014248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.014248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.014248 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.727 local terms energy: -51.891189 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -84.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.191454 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -24.136 Base-Backbone interact. energy: -0.507 local terms energy: -51.953840 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -3.743 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -87.221759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.221759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.221759 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -32.538 Base-Backbone interact. energy: 1.485 local terms energy: -53.350274 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -242.763864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.763864 (E_RNA) where: Base-Base interactions energy: -150.848 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.057 local terms energy: -91.859176 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -233.955260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.955260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.955260 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -74.931 Base-Backbone interact. energy: -0.810 local terms energy: -85.587156 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -224.306096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306096 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -81.422 Base-Backbone interact. energy: 0.052 local terms energy: -90.395655 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -204.593847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.593847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.593847 (E_RNA) where: Base-Base interactions energy: -116.206 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.293 local terms energy: -88.095282 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.874 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -109.269900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.269900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.269900 (E_RNA) where: Base-Base interactions energy: -54.505 where: short stacking energy: -46.420 Base-Backbone interact. energy: 0.094 local terms energy: -54.859307 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -112.461858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461858 (E_RNA) where: Base-Base interactions energy: -47.656 where: short stacking energy: -47.656 Base-Backbone interact. energy: -0.048 local terms energy: -64.758156 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -94.281400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.281400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.281400 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.241 local terms energy: -54.459833 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -111.958494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.958494 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.133 local terms energy: -73.252452 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -8.024 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -89.893420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.893420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.893420 (E_RNA) where: Base-Base interactions energy: -34.316 where: short stacking energy: -16.264 Base-Backbone interact. energy: -0.158 local terms energy: -55.419435 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -86.372172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.372172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.372172 (E_RNA) where: Base-Base interactions energy: -24.678 where: short stacking energy: -15.877 Base-Backbone interact. energy: -0.224 local terms energy: -61.470865 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -238.892701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.892701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892701 (E_RNA) where: Base-Base interactions energy: -161.794 where: short stacking energy: -74.465 Base-Backbone interact. energy: -0.248 local terms energy: -76.851250 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -228.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596660 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -66.208 Base-Backbone interact. energy: 0.493 local terms energy: -82.326618 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -21.503 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -215.402747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.402747 (E_RNA) where: Base-Base interactions energy: -132.551 where: short stacking energy: -58.220 Base-Backbone interact. energy: -0.088 local terms energy: -82.763172 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -18.672 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -196.841602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.841602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.841602 (E_RNA) where: Base-Base interactions energy: -113.654 where: short stacking energy: -69.219 Base-Backbone interact. energy: 0.305 local terms energy: -83.492646 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -114.317782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.317782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.317782 (E_RNA) where: Base-Base interactions energy: -47.443 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.434 local terms energy: -66.440895 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -13.666 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -103.434106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.434106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.434106 (E_RNA) where: Base-Base interactions energy: -38.483 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.144 local terms energy: -64.807203 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -94.338386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.338386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.338386 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.562 local terms energy: -57.730461 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -3.012 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -86.342203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.342203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.342203 (E_RNA) where: Base-Base interactions energy: -26.556 where: short stacking energy: -19.080 Base-Backbone interact. energy: -0.411 local terms energy: -59.374853 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -85.940793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.940793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.940793 (E_RNA) where: Base-Base interactions energy: -36.487 where: short stacking energy: -24.292 Base-Backbone interact. energy: -0.834 local terms energy: -48.619726 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -13.253 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -88.095100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.095100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.095100 (E_RNA) where: Base-Base interactions energy: -29.466 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.222 local terms energy: -58.407136 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -234.152358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.152358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.152358 (E_RNA) where: Base-Base interactions energy: -142.594 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.039 local terms energy: -91.519085 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -233.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.613809 (E_RNA) where: Base-Base interactions energy: -149.505 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.481 local terms energy: -83.627063 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -232.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331621 (E_RNA) where: Base-Base interactions energy: -146.139 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.033 local terms energy: -86.160359 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -187.568503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568503 (E_RNA) where: Base-Base interactions energy: -115.775 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.041 local terms energy: -71.752294 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -130.828855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.828855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.828855 (E_RNA) where: Base-Base interactions energy: -65.269 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.001 local terms energy: -65.558980 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -12.433 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -108.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.994532 (E_RNA) where: Base-Base interactions energy: -45.924 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.049 local terms energy: -63.021277 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -98.929584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.929584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.929584 (E_RNA) where: Base-Base interactions energy: -41.862 where: short stacking energy: -35.319 Base-Backbone interact. energy: -0.129 local terms energy: -56.939366 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -97.994914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.994914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994914 (E_RNA) where: Base-Base interactions energy: -44.113 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.473 local terms energy: -53.408890 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: 0.381 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -90.489362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.489362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.489362 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -31.304 Base-Backbone interact. energy: -0.066 local terms energy: -58.355899 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -81.154556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.154556 (E_RNA) where: Base-Base interactions energy: -30.972 where: short stacking energy: -25.713 Base-Backbone interact. energy: 2.066 local terms energy: -52.249010 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -5.824 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -233.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.248792 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.141 local terms energy: -87.712015 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -236.963641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.963641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.963641 (E_RNA) where: Base-Base interactions energy: -152.354 where: short stacking energy: -63.649 Base-Backbone interact. energy: -0.213 local terms energy: -84.396685 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -229.675105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.675105 (E_RNA) where: Base-Base interactions energy: -149.921 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.160 local terms energy: -79.594164 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -176.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.661215 (E_RNA) where: Base-Base interactions energy: -102.666 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.010 local terms energy: -73.984639 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -17.352 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -136.818720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.818720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.818720 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.148 local terms energy: -75.853883 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -98.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.811737 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -38.768 Base-Backbone interact. energy: -1.008 local terms energy: -52.640286 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -104.711952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711952 (E_RNA) where: Base-Base interactions energy: -43.854 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.041 local terms energy: -60.816956 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -3.207 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -94.776692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.776692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.776692 (E_RNA) where: Base-Base interactions energy: -37.781 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.137 local terms energy: -56.859459 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -86.485254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.485254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.485254 (E_RNA) where: Base-Base interactions energy: -37.027 where: short stacking energy: -31.369 Base-Backbone interact. energy: 0.444 local terms energy: -49.902971 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -87.470208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.470208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.470208 (E_RNA) where: Base-Base interactions energy: -31.290 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.063 local terms energy: -56.117347 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -229.006985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.006985 (E_RNA) where: Base-Base interactions energy: -143.189 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.001 local terms energy: -85.816366 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -231.630816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.630816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.630816 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.120 local terms energy: -86.352337 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -234.368859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.368859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368859 (E_RNA) where: Base-Base interactions energy: -149.292 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.011 local terms energy: -85.065309 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.452 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -175.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.640881 (E_RNA) where: Base-Base interactions energy: -99.056 where: short stacking energy: -50.909 Base-Backbone interact. energy: -0.982 local terms energy: -75.603152 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -119.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883120 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.216 local terms energy: -65.203898 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -107.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.096463 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.016 local terms energy: -54.097873 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -104.766629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.766629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766629 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -24.836 Base-Backbone interact. energy: -0.502 local terms energy: -66.895373 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -100.364619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.364619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.364619 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.857 local terms energy: -51.147936 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -93.415227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.415227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.415227 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.526 local terms energy: -56.034099 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -87.742720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.742720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.742720 (E_RNA) where: Base-Base interactions energy: -39.418 where: short stacking energy: -38.502 Base-Backbone interact. energy: 0.599 local terms energy: -48.923869 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -241.988814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.988814 (E_RNA) where: Base-Base interactions energy: -156.875 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.405 local terms energy: -84.708602 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -23.430 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -228.462110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.462110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.462110 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.090 local terms energy: -82.115473 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -226.278424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.278424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.278424 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.565 local terms energy: -77.801245 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.201 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -178.307696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.307696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.307696 (E_RNA) where: Base-Base interactions energy: -106.291 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.119 local terms energy: -71.897447 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -9.661 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -115.741059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741059 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -34.117 Base-Backbone interact. energy: -1.591 local terms energy: -62.128147 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -96.458288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458288 (E_RNA) where: Base-Base interactions energy: -33.195 where: short stacking energy: -30.793 Base-Backbone interact. energy: -1.046 local terms energy: -62.217099 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -5.622 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -105.506111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.506111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.506111 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.026 local terms energy: -66.690005 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -110.809240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.809240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.809240 (E_RNA) where: Base-Base interactions energy: -43.396 where: short stacking energy: -28.040 Base-Backbone interact. energy: -0.331 local terms energy: -67.082881 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -8.798 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -89.083900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.083900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.083900 (E_RNA) where: Base-Base interactions energy: -36.593 where: short stacking energy: -23.819 Base-Backbone interact. energy: -0.545 local terms energy: -51.945753 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -89.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.757456 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -36.693 Base-Backbone interact. energy: -0.104 local terms energy: -52.960387 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -7.596 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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -241.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.326456 (E_RNA) where: Base-Base interactions energy: -152.826 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.029 local terms energy: -88.471571 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -227.685420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.685420 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.045 local terms energy: -82.336884 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -229.839358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839358 (E_RNA) where: Base-Base interactions energy: -142.185 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.100 local terms energy: -87.553728 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -22.541 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -160.830916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.830916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.830916 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.394 local terms energy: -61.958890 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -112.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.549680 (E_RNA) where: Base-Base interactions energy: -59.646 where: short stacking energy: -45.175 Base-Backbone interact. energy: -0.715 local terms energy: -52.188902 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -126.678016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.678016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.678016 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.611 local terms energy: -62.191497 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -9.112 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -101.712270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.712270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.712270 (E_RNA) where: Base-Base interactions energy: -36.108 where: short stacking energy: -36.208 Base-Backbone interact. energy: -1.336 local terms energy: -64.268556 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -94.701125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.701125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.701125 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.178 local terms energy: -56.404648 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -84.336270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.336270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.336270 (E_RNA) where: Base-Base interactions energy: -25.256 where: short stacking energy: -24.800 Base-Backbone interact. energy: -1.177 local terms energy: -57.902831 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -83.691647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.691647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.691647 (E_RNA) where: Base-Base interactions energy: -32.196 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.097 local terms energy: -51.398090 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -242.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.645727 (E_RNA) where: Base-Base interactions energy: -152.136 where: short stacking energy: -75.592 Base-Backbone interact. energy: -1.164 local terms energy: -89.344857 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.628 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -223.862521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.862521 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.015 local terms energy: -83.124018 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -24.586 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: 451 Temperature: 1.000000 Total energy: -226.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.775560 (E_RNA) where: Base-Base interactions energy: -142.119 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.557 local terms energy: -84.099316 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -151.764152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.764152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.764152 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.765 local terms energy: -63.065485 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -118.781547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781547 (E_RNA) where: Base-Base interactions energy: -48.059 where: short stacking energy: -36.309 Base-Backbone interact. energy: -0.866 local terms energy: -69.855872 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -6.792 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -110.154907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154907 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.067 local terms energy: -72.494167 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -9.126 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -107.955266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.955266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.955266 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -20.924 Base-Backbone interact. energy: -0.933 local terms energy: -62.583190 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -1.871 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -94.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.096020 (E_RNA) where: Base-Base interactions energy: -29.768 where: short stacking energy: -27.286 Base-Backbone interact. energy: -0.069 local terms energy: -64.259211 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -85.586175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.586175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.586175 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -28.567 Base-Backbone interact. energy: -1.240 local terms energy: -50.464228 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: 6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.478980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.478980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.478980 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.115 local terms energy: -49.072553 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -238.213214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.213214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.213214 (E_RNA) where: Base-Base interactions energy: -146.674 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.610 local terms energy: -90.929658 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -223.775407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.775407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.775407 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.334 local terms energy: -78.035807 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -26.043 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -154.581481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.581481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581481 (E_RNA) where: Base-Base interactions energy: -80.209 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.109 local terms energy: -74.263550 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -228.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964061 (E_RNA) where: Base-Base interactions energy: -145.707 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.082 local terms energy: -83.174680 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -21.225 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -110.502051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.502051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.502051 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -49.376 Base-Backbone interact. energy: -0.035 local terms energy: -60.505377 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -112.697030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.697030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.697030 (E_RNA) where: Base-Base interactions energy: -47.130 where: short stacking energy: -46.614 Base-Backbone interact. energy: -0.263 local terms energy: -65.303591 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -91.217888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.217888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.217888 (E_RNA) where: Base-Base interactions energy: -30.936 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.606 local terms energy: -59.676178 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.951 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -101.599529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.599529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.599529 (E_RNA) where: Base-Base interactions energy: -35.331 where: short stacking energy: -34.020 Base-Backbone interact. energy: -0.100 local terms energy: -66.168454 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -7.228 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -86.227600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.227600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.227600 (E_RNA) where: Base-Base interactions energy: -38.266 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.230 local terms energy: -47.731405 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -9.201 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -0.717 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -81.898072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.898072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898072 (E_RNA) where: Base-Base interactions energy: -32.446 where: short stacking energy: -32.446 Base-Backbone interact. energy: -0.419 local terms energy: -49.032911 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -246.577266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.577266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.577266 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.395 local terms energy: -85.327632 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -229.502495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.502495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.502495 (E_RNA) where: Base-Base interactions energy: -142.943 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.639 local terms energy: -85.920615 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -8.777 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -167.712128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.712128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.712128 (E_RNA) where: Base-Base interactions energy: -96.618 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.653 local terms energy: -70.441697 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -198.018002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.018002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.018002 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -60.048 Base-Backbone interact. energy: -0.191 local terms energy: -81.619964 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -110.075533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.075533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.075533 (E_RNA) where: Base-Base interactions energy: -51.194 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.688 local terms energy: -58.192897 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -109.787210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.787210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.787210 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -42.594 Base-Backbone interact. energy: -0.026 local terms energy: -65.308647 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -7.548 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -95.591925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.591925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.591925 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.302 local terms energy: -56.027312 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -92.556379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556379 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.507 local terms energy: -49.614581 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -88.179316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.179316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.179316 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -30.914 Base-Backbone interact. energy: 1.734 local terms energy: -51.748727 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -82.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.033511 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -21.612 Base-Backbone interact. energy: 0.496 local terms energy: -48.422387 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -232.304105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.304105 (E_RNA) where: Base-Base interactions energy: -147.909 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.087 local terms energy: -84.307905 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -21.582 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -230.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.856440 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.511 local terms energy: -82.107197 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -24.841 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -206.686993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686993 (E_RNA) where: Base-Base interactions energy: -136.428 where: short stacking energy: -61.833 Base-Backbone interact. energy: -1.149 local terms energy: -69.109401 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -169.265340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.265340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.265340 (E_RNA) where: Base-Base interactions energy: -104.724 where: short stacking energy: -35.157 Base-Backbone interact. energy: -1.772 local terms energy: -62.770298 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -115.026343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.026343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.026343 (E_RNA) where: Base-Base interactions energy: -45.837 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.165 local terms energy: -69.024225 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -147.852401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.852401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.852401 (E_RNA) where: Base-Base interactions energy: -73.316 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.441 local terms energy: -74.095654 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -124.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.159379 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -43.718 Base-Backbone interact. energy: -1.251 local terms energy: -62.294348 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -5.089 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -88.735649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.735649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.735649 (E_RNA) where: Base-Base interactions energy: -39.215 where: short stacking energy: -25.010 Base-Backbone interact. energy: 1.720 local terms energy: -51.239926 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -93.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.205300 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -28.162 Base-Backbone interact. energy: -0.175 local terms energy: -55.182299 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -2.477 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -83.712312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.712312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.712312 (E_RNA) where: Base-Base interactions energy: -22.567 where: short stacking energy: -19.051 Base-Backbone interact. energy: -0.487 local terms energy: -60.658196 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -4.117 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: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -232.108860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108860 (E_RNA) where: Base-Base interactions energy: -149.627 where: short stacking energy: -68.406 Base-Backbone interact. energy: 0.034 local terms energy: -82.516730 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -224.096695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.096695 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -75.914 Base-Backbone interact. energy: -0.317 local terms energy: -79.751870 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -227.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.522818 (E_RNA) where: Base-Base interactions energy: -152.289 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.100 local terms energy: -75.133393 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -8.775 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -160.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.945391 (E_RNA) where: Base-Base interactions energy: -83.376 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.184 local terms energy: -77.386108 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -109.502913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.502913 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.030 local terms energy: -68.943533 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -123.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.038262 (E_RNA) where: Base-Base interactions energy: -58.188 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.972 local terms energy: -63.877954 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -94.495263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.495263 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.074 local terms energy: -68.904506 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -91.498191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.498191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.498191 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.044 local terms energy: -52.378402 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -85.183248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.183248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.183248 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -31.335 Base-Backbone interact. energy: 0.090 local terms energy: -48.692817 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -2.374 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: 455 Temperature: 1.350000 Total energy: -78.188255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.188255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.188255 (E_RNA) where: Base-Base interactions energy: -20.566 where: short stacking energy: -20.566 Base-Backbone interact. energy: 0.541 local terms energy: -58.163709 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: 3.044 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: 456 Temperature: 0.900000 Total energy: -233.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.196501 (E_RNA) where: Base-Base interactions energy: -144.608 where: short stacking energy: -71.204 Base-Backbone interact. energy: -1.482 local terms energy: -87.106340 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -218.703927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.703927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.703927 (E_RNA) where: Base-Base interactions energy: -138.697 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.265 local terms energy: -79.742068 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -16.102 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -229.481204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.481204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.481204 (E_RNA) where: Base-Base interactions energy: -143.116 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.035 local terms energy: -86.330881 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -160.966662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966662 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -62.547 Base-Backbone interact. energy: 0.689 local terms energy: -68.693635 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -16.001 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: 456 Temperature: 1.100000 Total energy: -119.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745194 (E_RNA) where: Base-Base interactions energy: -52.275 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.228 local terms energy: -67.242259 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -97.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.280212 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -24.798 Base-Backbone interact. energy: -0.077 local terms energy: -66.378545 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -105.347145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.347145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.347145 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -37.051 Base-Backbone interact. energy: 1.724 local terms energy: -63.381414 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -105.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.166265 (E_RNA) where: Base-Base interactions energy: -53.420 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.021 local terms energy: -51.724949 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -83.336584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.336584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.336584 (E_RNA) where: Base-Base interactions energy: -26.330 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.134 local terms energy: -56.873189 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -2.026 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -84.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.949110 (E_RNA) where: Base-Base interactions energy: -31.399 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.041 local terms energy: -53.509358 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -5.175 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -236.578650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.578650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.578650 (E_RNA) where: Base-Base interactions energy: -147.213 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.271 local terms energy: -89.094916 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -22.896 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -241.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312452 (E_RNA) where: Base-Base interactions energy: -157.384 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.097 local terms energy: -83.832058 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -224.432174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.432174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.432174 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -58.269 Base-Backbone interact. energy: -2.563 local terms energy: -78.013637 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -154.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.209318 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.085 local terms energy: -69.793635 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -13.642 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -117.446140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.446140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.446140 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.099 local terms energy: -71.768659 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -9.490 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -95.606502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606502 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -41.069 Base-Backbone interact. energy: 1.117 local terms energy: -55.654559 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -4.019 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -105.375735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.375735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.375735 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.600 local terms energy: -66.604499 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -93.986462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.986462 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -30.985 Base-Backbone interact. energy: 0.718 local terms energy: -63.358036 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -92.890895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.890895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.890895 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -29.311 Base-Backbone interact. energy: 0.444 local terms energy: -54.595698 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -77.303686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.303686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.303686 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -19.574 Base-Backbone interact. energy: -0.100 local terms energy: -46.393202 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -2.943 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -252.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.309854 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.013 local terms energy: -89.830160 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -243.573443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.573443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.573443 (E_RNA) where: Base-Base interactions energy: -151.565 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.085 local terms energy: -91.923026 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -26.963 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -229.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996901 (E_RNA) where: Base-Base interactions energy: -135.096 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.006 local terms energy: -94.895279 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -24.995 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -172.640750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.640750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.640750 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.025 local terms energy: -74.393525 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -98.739959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.739959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.739959 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.412 local terms energy: -50.734095 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -120.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.907454 (E_RNA) where: Base-Base interactions energy: -53.978 where: short stacking energy: -52.420 Base-Backbone interact. energy: 0.267 local terms energy: -67.195944 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -98.205387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.205387 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -33.918 Base-Backbone interact. energy: -1.468 local terms energy: -56.851949 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -99.642582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.642582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.642582 (E_RNA) where: Base-Base interactions energy: -33.425 where: short stacking energy: -33.425 Base-Backbone interact. energy: 0.013 local terms energy: -66.230119 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -88.471761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.471761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.471761 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.093 local terms energy: -56.600010 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -80.540579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.540579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.540579 (E_RNA) where: Base-Base interactions energy: -20.178 where: short stacking energy: -19.046 Base-Backbone interact. energy: -0.217 local terms energy: -60.145548 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -4.731 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -239.743552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.743552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.743552 (E_RNA) where: Base-Base interactions energy: -155.886 where: short stacking energy: -66.447 Base-Backbone interact. energy: 0.508 local terms energy: -84.365425 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -229.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.284528 (E_RNA) where: Base-Base interactions energy: -149.294 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.270 local terms energy: -79.720797 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -227.188045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188045 (E_RNA) where: Base-Base interactions energy: -148.862 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.031 local terms energy: -78.294692 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -187.157861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.157861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157861 (E_RNA) where: Base-Base interactions energy: -111.051 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.510 local terms energy: -75.596355 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -9.147 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -109.009834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.009834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.009834 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -40.908 Base-Backbone interact. energy: -0.160 local terms energy: -67.941363 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -6.174 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -105.573496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.573496 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -37.798 Base-Backbone interact. energy: -1.268 local terms energy: -58.208910 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -98.914027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.914027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.914027 (E_RNA) where: Base-Base interactions energy: -39.951 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.429 local terms energy: -58.533725 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -93.636224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.636224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.636224 (E_RNA) where: Base-Base interactions energy: -35.590 where: short stacking energy: -30.563 Base-Backbone interact. energy: -1.425 local terms energy: -56.622012 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -4.895 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -82.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.003884 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.068 local terms energy: -53.381001 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -86.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.199178 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -30.521 Base-Backbone interact. energy: -0.547 local terms energy: -54.706739 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -233.585740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.585740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.585740 (E_RNA) where: Base-Base interactions energy: -147.781 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.338 local terms energy: -85.467046 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -243.630556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.630556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.630556 (E_RNA) where: Base-Base interactions energy: -156.456 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.851 local terms energy: -86.323382 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -25.827 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -223.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.671731 (E_RNA) where: Base-Base interactions energy: -143.755 where: short stacking energy: -60.889 Base-Backbone interact. energy: -0.591 local terms energy: -79.325809 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -184.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.341412 (E_RNA) where: Base-Base interactions energy: -108.437 where: short stacking energy: -53.071 Base-Backbone interact. energy: 1.360 local terms energy: -77.264855 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -125.228731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.228731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.228731 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.073 local terms energy: -72.629075 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -95.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.756476 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.163 local terms energy: -52.009166 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -99.692006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.692006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692006 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.028 local terms energy: -56.432956 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -6.851 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -99.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720128 (E_RNA) where: Base-Base interactions energy: -36.643 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.160 local terms energy: -62.917349 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -5.933 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -83.315724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.315724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.315724 (E_RNA) where: Base-Base interactions energy: -21.445 where: short stacking energy: -19.276 Base-Backbone interact. energy: -0.401 local terms energy: -61.469685 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -93.784073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784073 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.287 local terms energy: -58.885582 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -237.856233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.856233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.856233 (E_RNA) where: Base-Base interactions energy: -152.604 where: short stacking energy: -74.063 Base-Backbone interact. energy: -1.060 local terms energy: -84.191880 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -223.500381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.500381 (E_RNA) where: Base-Base interactions energy: -144.915 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.204 local terms energy: -78.381555 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -227.086769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.086769 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.074 local terms energy: -73.080022 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -7.187 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -180.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.387603 (E_RNA) where: Base-Base interactions energy: -102.932 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.021 local terms energy: -77.434709 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -110.053033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053033 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.315 local terms energy: -68.601396 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -103.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482712 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -46.020 Base-Backbone interact. energy: 3.186 local terms energy: -61.048482 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -101.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.261932 (E_RNA) where: Base-Base interactions energy: -47.968 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.157 local terms energy: -53.136106 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -95.450223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.450223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.450223 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.182 local terms energy: -60.813504 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -6.035 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -93.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949864 (E_RNA) where: Base-Base interactions energy: -34.886 where: short stacking energy: -33.647 Base-Backbone interact. energy: -1.082 local terms energy: -57.981483 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -2.997 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -85.932409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.932409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.932409 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.788 local terms energy: -42.411196 where: bonds (distance) C4'-P energy: -3.191 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -244.419820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.419820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.419820 (E_RNA) where: Base-Base interactions energy: -161.491 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.306 local terms energy: -82.622932 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -229.350168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.350168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.350168 (E_RNA) where: Base-Base interactions energy: -144.597 where: short stacking energy: -70.214 Base-Backbone interact. energy: -1.536 local terms energy: -83.216412 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -15.836 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -247.196284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196284 (E_RNA) where: Base-Base interactions energy: -165.719 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.000 local terms energy: -81.477290 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -175.400705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.400705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.400705 (E_RNA) where: Base-Base interactions energy: -109.448 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.183 local terms energy: -65.769512 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -114.300809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.300809 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.106 local terms energy: -62.179414 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -110.135385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.135385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.135385 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.504 local terms energy: -59.791638 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -0.583 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -99.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.656450 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.055 local terms energy: -58.912478 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -4.248 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -86.858539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858539 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -26.935 Base-Backbone interact. energy: 1.778 local terms energy: -54.458104 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -12.122 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: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -93.704842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.704842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.704842 (E_RNA) where: Base-Base interactions energy: -42.608 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.047 local terms energy: -51.049982 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -0.353 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -79.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.940117 (E_RNA) where: Base-Base interactions energy: -32.413 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.047 local terms energy: -47.480931 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -241.069860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.069860 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.100 local terms energy: -87.183124 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -26.221 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -232.868775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.868775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.868775 (E_RNA) where: Base-Base interactions energy: -150.910 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.052 local terms energy: -81.907359 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -232.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.162119 (E_RNA) where: Base-Base interactions energy: -142.333 where: short stacking energy: -62.465 Base-Backbone interact. energy: -0.526 local terms energy: -89.303288 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -23.682 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -186.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103479 (E_RNA) where: Base-Base interactions energy: -112.498 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.670 local terms energy: -72.935504 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -114.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588957 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -44.740 Base-Backbone interact. energy: -0.130 local terms energy: -66.391482 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -101.627446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.627446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.627446 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.459 local terms energy: -65.093811 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -95.537356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.537356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.537356 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -30.634 Base-Backbone interact. energy: -0.134 local terms energy: -60.879664 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -115.062647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.062647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.062647 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.123 local terms energy: -55.623809 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -96.978281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.978281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.978281 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -27.021 Base-Backbone interact. energy: -0.120 local terms energy: -66.701675 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -99.697071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.697071 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -32.108 Base-Backbone interact. energy: -0.386 local terms energy: -51.408043 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -1.007 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -236.011673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.011673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011673 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.268 local terms energy: -86.615528 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -229.519803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.519803 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.511 local terms energy: -87.742568 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -217.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.233156 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -70.733 Base-Backbone interact. energy: -0.002 local terms energy: -90.247985 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -167.728721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.728721 (E_RNA) where: Base-Base interactions energy: -98.005 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.087 local terms energy: -69.636640 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -15.837 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -105.322616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.322616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.322616 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -43.630 Base-Backbone interact. energy: -0.018 local terms energy: -57.644964 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.572 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -111.109777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.109777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.109777 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -42.343 Base-Backbone interact. energy: 1.699 local terms energy: -70.076401 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -9.166 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -104.041522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.041522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.041522 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -37.360 Base-Backbone interact. energy: 1.059 local terms energy: -65.816616 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -89.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045571 (E_RNA) where: Base-Base interactions energy: -31.133 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.166 local terms energy: -57.746821 where: bonds (distance) C4'-P energy: -8.314 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -87.371118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.371118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.371118 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -24.942 Base-Backbone interact. energy: -0.364 local terms energy: -45.726461 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -94.590729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.590729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.590729 (E_RNA) where: Base-Base interactions energy: -31.344 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.782 local terms energy: -62.464625 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -253.368465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.368465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.368465 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.321 local terms energy: -89.239769 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -229.965134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965134 (E_RNA) where: Base-Base interactions energy: -143.499 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.388 local terms energy: -86.077821 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -225.027526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.027526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.027526 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -66.397 Base-Backbone interact. energy: 1.598 local terms energy: -84.949103 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -19.319 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -160.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.033077 (E_RNA) where: Base-Base interactions energy: -91.861 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.468 local terms energy: -67.704439 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -9.353 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -105.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.941103 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -39.121 Base-Backbone interact. energy: 0.300 local terms energy: -63.941692 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -12.196 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -107.117674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.117674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.117674 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -40.439 Base-Backbone interact. energy: 0.644 local terms energy: -67.322720 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -105.257519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.257519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257519 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.500 local terms energy: -65.902851 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -93.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.335504 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.057 local terms energy: -50.346044 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: 1.004 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -108.027217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.027217 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -40.244 Base-Backbone interact. energy: -0.046 local terms energy: -60.358367 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -97.635993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635993 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -38.130 Base-Backbone interact. energy: 1.146 local terms energy: -59.113730 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -235.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.837235 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.000 local terms energy: -83.930542 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.563 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -245.276886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.276886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276886 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.910 local terms energy: -82.890509 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -24.453 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -226.000116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.000116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.000116 (E_RNA) where: Base-Base interactions energy: -138.294 where: short stacking energy: -65.529 Base-Backbone interact. energy: 0.263 local terms energy: -87.968889 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -19.397 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -155.046405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.046405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.046405 (E_RNA) where: Base-Base interactions energy: -81.375 where: short stacking energy: -49.752 Base-Backbone interact. energy: -0.320 local terms energy: -73.350525 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -120.876788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.876788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.876788 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.451 local terms energy: -54.527608 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -108.918600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.918600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.918600 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.592 local terms energy: -57.389142 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -95.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.801067 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -28.444 Base-Backbone interact. energy: -0.183 local terms energy: -67.174043 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -85.781563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.781563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.781563 (E_RNA) where: Base-Base interactions energy: -28.740 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.230 local terms energy: -56.811964 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -82.062237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.062237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.062237 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.638 local terms energy: -45.243448 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -86.770710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.770710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.770710 (E_RNA) where: Base-Base interactions energy: -31.332 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.110 local terms energy: -55.329086 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -233.407610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.407610 (E_RNA) where: Base-Base interactions energy: -141.675 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.676 local terms energy: -91.056713 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -231.110617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.110617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.110617 (E_RNA) where: Base-Base interactions energy: -138.886 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.008 local terms energy: -92.216825 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -219.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.205409 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -62.352 Base-Backbone interact. energy: -1.380 local terms energy: -77.157401 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -164.030980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.030980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.030980 (E_RNA) where: Base-Base interactions energy: -89.318 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.030 local terms energy: -74.683202 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -16.708 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: 467 Temperature: 1.100000 Total energy: -151.333930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.333930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.333930 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.048 local terms energy: -74.394624 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -107.151881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.151881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.151881 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -36.124 Base-Backbone interact. energy: 0.122 local terms energy: -62.066975 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -7.828 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -101.768543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.768543 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -26.454 Base-Backbone interact. energy: -0.427 local terms energy: -62.753412 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -88.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.020190 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.295 local terms energy: -50.586806 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -10.327 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -92.949052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.949052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.949052 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.247 local terms energy: -53.953343 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -78.087321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.087321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.087321 (E_RNA) where: Base-Base interactions energy: -22.129 where: short stacking energy: -22.129 Base-Backbone interact. energy: -0.088 local terms energy: -55.870677 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -231.236972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.236972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.236972 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.102 local terms energy: -87.701719 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -22.261 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: 468 Temperature: 0.950000 Total energy: -217.908446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.908446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.908446 (E_RNA) where: Base-Base interactions energy: -136.972 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.002 local terms energy: -80.934593 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -223.726050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.726050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.726050 (E_RNA) where: Base-Base interactions energy: -146.513 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.003 local terms energy: -77.210108 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -151.646893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.646893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.646893 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.124 local terms energy: -77.452195 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -100.806316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.806316 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -35.786 Base-Backbone interact. energy: -0.215 local terms energy: -64.805720 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -123.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.766821 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.203 local terms energy: -60.449737 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -100.543001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.543001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.543001 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.252 local terms energy: -55.163530 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -5.759 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -113.053482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.053482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.053482 (E_RNA) where: Base-Base interactions energy: -57.473 where: short stacking energy: -38.642 Base-Backbone interact. energy: -0.362 local terms energy: -55.218502 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -5.567 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -94.648896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.648896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.648896 (E_RNA) where: Base-Base interactions energy: -39.053 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.556 local terms energy: -55.040022 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -79.009408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.009408 (E_RNA) where: Base-Base interactions energy: -26.612 where: short stacking energy: -26.117 Base-Backbone interact. energy: 0.088 local terms energy: -52.484607 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -247.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202071 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.624 local terms energy: -90.134073 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -237.241765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.241765 (E_RNA) where: Base-Base interactions energy: -146.574 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.262 local terms energy: -90.406026 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -220.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315638 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.057 local terms energy: -82.723438 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -158.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.552286 (E_RNA) where: Base-Base interactions energy: -86.630 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.803 local terms energy: -71.119192 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -119.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.191307 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -43.970 Base-Backbone interact. energy: 1.108 local terms energy: -69.910053 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -8.839 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -113.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.464352 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -24.200 Base-Backbone interact. energy: -0.104 local terms energy: -64.511159 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -105.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414028 (E_RNA) where: Base-Base interactions energy: -37.603 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.844 local terms energy: -66.966846 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -93.625367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.625367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.625367 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -35.686 Base-Backbone interact. energy: -0.070 local terms energy: -57.707282 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -83.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.013072 (E_RNA) where: Base-Base interactions energy: -31.710 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.249 local terms energy: -51.054618 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -10.093 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -82.693538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.693538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.693538 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -22.877 Base-Backbone interact. energy: 0.946 local terms energy: -49.412895 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -2.376 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -238.112498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112498 (E_RNA) where: Base-Base interactions energy: -149.136 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.039 local terms energy: -88.937040 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -237.076815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.076815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.076815 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.675 local terms energy: -87.944279 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -231.141389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.141389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.141389 (E_RNA) where: Base-Base interactions energy: -139.431 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.005 local terms energy: -91.705925 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -153.386265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.386265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.386265 (E_RNA) where: Base-Base interactions energy: -81.456 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.124 local terms energy: -71.806678 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -11.614 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -100.671503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.671503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.671503 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -38.306 Base-Backbone interact. energy: 0.157 local terms energy: -59.049155 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -102.569086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569086 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -34.359 Base-Backbone interact. energy: 0.293 local terms energy: -62.096622 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -111.000245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.000245 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.439 local terms energy: -53.321701 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -97.195092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.195092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.195092 (E_RNA) where: Base-Base interactions energy: -37.314 where: short stacking energy: -33.599 Base-Backbone interact. energy: 0.058 local terms energy: -59.939709 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -101.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.547561 (E_RNA) where: Base-Base interactions energy: -37.604 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.197 local terms energy: -63.746737 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -9.717 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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -77.754799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.754799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.754799 (E_RNA) where: Base-Base interactions energy: -29.335 where: short stacking energy: -24.013 Base-Backbone interact. energy: -0.908 local terms energy: -47.511484 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 1.524 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -236.254213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.254213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.254213 (E_RNA) where: Base-Base interactions energy: -153.166 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.115 local terms energy: -82.973120 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -24.775 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -237.406216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.406216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.406216 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.006 local terms energy: -89.082149 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -216.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858884 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.808 local terms energy: -83.764739 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.088 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: 471 Temperature: 1.050000 Total energy: -125.980287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.980287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.980287 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.875 local terms energy: -73.571020 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -13.646 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: 471 Temperature: 1.100000 Total energy: -127.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470716 (E_RNA) where: Base-Base interactions energy: -59.412 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.023 local terms energy: -68.034885 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -116.035437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.035437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.035437 (E_RNA) where: Base-Base interactions energy: -49.376 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.099 local terms energy: -66.560440 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -97.352841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.352841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352841 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.081 local terms energy: -60.822267 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -94.346893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.346893 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -26.080 Base-Backbone interact. energy: 0.304 local terms energy: -59.423822 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -12.544 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -88.609954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.609954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.609954 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.508 local terms energy: -50.016181 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -3.376 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -82.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.147839 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.488 local terms energy: -53.982151 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -240.903354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.903354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.903354 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.000 local terms energy: -87.663849 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -244.015320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.015320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.015320 (E_RNA) where: Base-Base interactions energy: -161.415 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.098 local terms energy: -82.503034 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -217.486562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486562 (E_RNA) where: Base-Base interactions energy: -140.879 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.420 local terms energy: -76.186938 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -18.024 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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -119.983148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.983148 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.340 local terms energy: -62.878645 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -119.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.849284 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.403 local terms energy: -60.137332 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -9.727 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -99.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.158056 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -35.222 Base-Backbone interact. energy: -0.225 local terms energy: -54.970425 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -103.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.296604 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -38.650 Base-Backbone interact. energy: 1.653 local terms energy: -56.240163 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -109.410135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.410135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.410135 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -31.769 Base-Backbone interact. energy: -0.220 local terms energy: -68.261499 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -94.523566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.523566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.523566 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -31.067 Base-Backbone interact. energy: -0.426 local terms energy: -50.346219 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -85.581657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.581657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.581657 (E_RNA) where: Base-Base interactions energy: -28.439 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.238 local terms energy: -56.904081 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -247.753593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.753593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.753593 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.010 local terms energy: -87.613462 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.502 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -237.218512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.218512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.218512 (E_RNA) where: Base-Base interactions energy: -149.709 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.695 local terms energy: -86.813819 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -218.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.755431 (E_RNA) where: Base-Base interactions energy: -140.231 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.475 local terms energy: -78.049709 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -122.902801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.902801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.902801 (E_RNA) where: Base-Base interactions energy: -57.063 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.590 local terms energy: -65.249991 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -6.445 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -142.473177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.473177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.473177 (E_RNA) where: Base-Base interactions energy: -78.533 where: short stacking energy: -43.402 Base-Backbone interact. energy: -0.346 local terms energy: -63.593853 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -99.056682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.056682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.056682 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -37.978 Base-Backbone interact. energy: 0.548 local terms energy: -61.626702 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -6.478 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: 473 Temperature: 1.200000 Total energy: -94.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.573812 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.140 local terms energy: -60.511068 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -106.117207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.117207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.117207 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.291 local terms energy: -61.990019 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.263 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: 473 Temperature: 1.300000 Total energy: -93.614782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614782 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -28.033 Base-Backbone interact. energy: -0.240 local terms energy: -65.341778 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -83.787210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.787210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.787210 (E_RNA) where: Base-Base interactions energy: -32.670 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.581 local terms energy: -50.536301 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -8.259 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -241.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.184642 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -72.802 Base-Backbone interact. energy: -0.059 local terms energy: -74.163847 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -233.421423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.421423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.421423 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.022 local terms energy: -91.362739 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -232.398388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.398388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.398388 (E_RNA) where: Base-Base interactions energy: -140.099 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.011 local terms energy: -92.288197 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -22.697 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -123.811930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.811930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.811930 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.125 local terms energy: -73.243080 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -155.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.605514 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -56.948 Base-Backbone interact. energy: 0.050 local terms energy: -69.612775 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.032 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -115.373515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.373515 (E_RNA) where: Base-Base interactions energy: -52.437 where: short stacking energy: -40.375 Base-Backbone interact. energy: -1.016 local terms energy: -61.920510 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -5.334 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: 474 Temperature: 1.200000 Total energy: -113.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.168262 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.163 local terms energy: -68.992326 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -103.436229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.436229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.436229 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.342 local terms energy: -58.920577 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -9.054 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -103.479362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.479362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.479362 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.054 local terms energy: -60.427539 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -81.138752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.138752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.138752 (E_RNA) where: Base-Base interactions energy: -28.940 where: short stacking energy: -19.979 Base-Backbone interact. energy: 0.047 local terms energy: -52.245478 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -5.355 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -242.997659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.997659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.997659 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.025 local terms energy: -82.344473 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -222.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433747 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.120 local terms energy: -77.142922 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.718 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: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -220.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.322189 (E_RNA) where: Base-Base interactions energy: -129.489 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.087 local terms energy: -90.746140 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.191 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -152.912508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.912508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.912508 (E_RNA) where: Base-Base interactions energy: -90.545 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.480 local terms energy: -61.887662 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -118.955455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.955455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.955455 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.174 local terms energy: -71.236171 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -112.888968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.888968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.888968 (E_RNA) where: Base-Base interactions energy: -45.577 where: short stacking energy: -43.884 Base-Backbone interact. energy: 0.130 local terms energy: -67.442089 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -100.557725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.557725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.557725 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -39.464 Base-Backbone interact. energy: -1.564 local terms energy: -58.774239 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -90.127224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.127224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.127224 (E_RNA) where: Base-Base interactions energy: -29.529 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.102 local terms energy: -60.496032 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -8.106 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -90.311109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.311109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.311109 (E_RNA) where: Base-Base interactions energy: -30.316 where: short stacking energy: -30.316 Base-Backbone interact. energy: -0.213 local terms energy: -59.782314 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -91.145684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.145684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.145684 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.533 local terms energy: -60.144693 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -229.389942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389942 (E_RNA) where: Base-Base interactions energy: -141.506 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.092 local terms energy: -87.792553 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -25.359 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -235.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890342 (E_RNA) where: Base-Base interactions energy: -148.418 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.371 local terms energy: -87.101546 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -150.631611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.631611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.631611 (E_RNA) where: Base-Base interactions energy: -90.894 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.355 local terms energy: -59.382225 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -6.458 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -207.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.002455 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -57.735 Base-Backbone interact. energy: -0.140 local terms energy: -78.521327 where: bonds (distance) C4'-P energy: -6.587 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -21.884 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -106.051709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051709 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -36.824 Base-Backbone interact. energy: -2.880 local terms energy: -61.434073 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -95.612671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612671 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.451 local terms energy: -53.190836 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -7.984 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -106.458285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458285 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.681 local terms energy: -69.834141 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.194 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -98.221568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.221568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.221568 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -37.515 Base-Backbone interact. energy: 0.275 local terms energy: -60.981016 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -89.947717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.947717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.947717 (E_RNA) where: Base-Base interactions energy: -32.704 where: short stacking energy: -16.531 Base-Backbone interact. energy: -0.438 local terms energy: -56.806056 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -13.005 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -92.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.650621 (E_RNA) where: Base-Base interactions energy: -31.155 where: short stacking energy: -28.936 Base-Backbone interact. energy: -0.212 local terms energy: -61.283672 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -7.098 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -230.899346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.899346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.899346 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.061 local terms energy: -81.437407 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -23.772 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -242.726892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.726892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.726892 (E_RNA) where: Base-Base interactions energy: -154.024 where: short stacking energy: -68.129 Base-Backbone interact. energy: 1.428 local terms energy: -90.131718 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -159.150154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.150154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.150154 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.179 local terms energy: -67.920110 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -230.952670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.952670 (E_RNA) where: Base-Base interactions energy: -145.289 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.135 local terms energy: -85.529076 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -112.393999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.393999 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.055 local terms energy: -61.688647 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -12.747 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -100.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.633471 (E_RNA) where: Base-Base interactions energy: -38.132 where: short stacking energy: -38.132 Base-Backbone interact. energy: 0.642 local terms energy: -63.142996 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.030 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -101.881231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.881231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.881231 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.337 local terms energy: -59.280029 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -7.602 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -87.390547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.390547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.390547 (E_RNA) where: Base-Base interactions energy: -28.694 where: short stacking energy: -27.328 Base-Backbone interact. energy: 0.952 local terms energy: -59.647876 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -85.841619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.841619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.841619 (E_RNA) where: Base-Base interactions energy: -26.967 where: short stacking energy: -24.185 Base-Backbone interact. energy: -0.013 local terms energy: -58.861877 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -4.179 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -91.737060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.737060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.737060 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.054 local terms energy: -55.105875 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -5.860 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: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -236.617312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.617312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.617312 (E_RNA) where: Base-Base interactions energy: -154.271 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.072 local terms energy: -82.274480 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -234.275036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.275036 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.542 local terms energy: -85.690628 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -225.948036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.948036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.948036 (E_RNA) where: Base-Base interactions energy: -147.531 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.005 local terms energy: -78.412416 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -174.461575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.461575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.461575 (E_RNA) where: Base-Base interactions energy: -102.728 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.089 local terms energy: -71.644569 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -109.439798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.439798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.439798 (E_RNA) where: Base-Base interactions energy: -47.885 where: short stacking energy: -44.648 Base-Backbone interact. energy: -0.431 local terms energy: -61.124088 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -4.232 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -111.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623801 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -49.399 Base-Backbone interact. energy: 0.258 local terms energy: -62.366997 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -110.630585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.630585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.630585 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.316 local terms energy: -67.638831 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -107.356031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.356031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.356031 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.101 local terms energy: -70.629315 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -6.687 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -81.653462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.653462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.653462 (E_RNA) where: Base-Base interactions energy: -24.797 where: short stacking energy: -24.391 Base-Backbone interact. energy: -0.482 local terms energy: -56.375230 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -79.661419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.661419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.661419 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -27.606 Base-Backbone interact. energy: 5.806 local terms energy: -51.012766 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -233.132320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.132320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.132320 (E_RNA) where: Base-Base interactions energy: -146.425 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.620 local terms energy: -86.087414 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -24.729 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -213.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071663 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.003 local terms energy: -83.736953 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -20.102 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -233.765901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.765901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.765901 (E_RNA) where: Base-Base interactions energy: -156.554 where: short stacking energy: -73.738 Base-Backbone interact. energy: -1.801 local terms energy: -75.410541 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -26.710 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -194.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.095895 (E_RNA) where: Base-Base interactions energy: -120.032 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.376 local terms energy: -73.687749 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -17.955 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -110.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.344151 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -44.001 Base-Backbone interact. energy: -1.043 local terms energy: -63.993274 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -110.324474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.324474 (E_RNA) where: Base-Base interactions energy: -45.647 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.176 local terms energy: -64.501785 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -98.657954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.657954 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -32.696 Base-Backbone interact. energy: -1.222 local terms energy: -57.004864 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -1.611 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -87.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.050301 (E_RNA) where: Base-Base interactions energy: -28.370 where: short stacking energy: -22.282 Base-Backbone interact. energy: 1.111 local terms energy: -59.790868 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.875 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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -81.124126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.124126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.124126 (E_RNA) where: Base-Base interactions energy: -32.003 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.893 local terms energy: -48.227834 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -85.433667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.433667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.433667 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -27.924 Base-Backbone interact. energy: -0.331 local terms energy: -45.404116 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -246.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.898335 (E_RNA) where: Base-Base interactions energy: -154.614 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.181 local terms energy: -92.103580 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -228.403380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.403380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.403380 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.004 local terms energy: -87.282693 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -186.992496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.992496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.992496 (E_RNA) where: Base-Base interactions energy: -107.984 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.321 local terms energy: -78.688339 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -11.325 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -232.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.882823 (E_RNA) where: Base-Base interactions energy: -151.510 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.028 local terms energy: -81.344879 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -112.747946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747946 (E_RNA) where: Base-Base interactions energy: -52.310 where: short stacking energy: -42.167 Base-Backbone interact. energy: 1.085 local terms energy: -61.522815 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -106.620386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.620386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.620386 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.364 local terms energy: -63.080988 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -101.176679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176679 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -37.514 Base-Backbone interact. energy: 0.029 local terms energy: -61.838290 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -97.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.315419 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -33.796 Base-Backbone interact. energy: 0.632 local terms energy: -56.388333 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -87.838110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.838110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.838110 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -23.184 Base-Backbone interact. energy: -0.337 local terms energy: -57.190019 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -92.792562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.792562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.792562 (E_RNA) where: Base-Base interactions energy: -46.018 where: short stacking energy: -25.557 Base-Backbone interact. energy: -0.360 local terms energy: -46.414781 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -241.477469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.477469 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.747 local terms energy: -86.461598 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -23.511 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: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -230.533489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.533489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533489 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.984 local terms energy: -82.357373 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -20.420 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -167.088048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.088048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.088048 (E_RNA) where: Base-Base interactions energy: -89.654 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.495 local terms energy: -76.938623 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -224.750969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.750969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.750969 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.014 local terms energy: -82.383149 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -21.944 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -126.298598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.298598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.298598 (E_RNA) where: Base-Base interactions energy: -59.466 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.509 local terms energy: -66.323566 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -99.377979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.377979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.377979 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.120 local terms energy: -57.627727 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -107.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591760 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -41.744 Base-Backbone interact. energy: 1.734 local terms energy: -66.823902 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -91.075339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.075339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.075339 (E_RNA) where: Base-Base interactions energy: -37.569 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.062 local terms energy: -53.444514 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -4.049 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -90.971213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.971213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.971213 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -41.328 Base-Backbone interact. energy: -0.193 local terms energy: -45.521005 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -83.112787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.112787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.112787 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.328 local terms energy: -48.290583 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: 3.133 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -238.720389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720389 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -74.760 Base-Backbone interact. energy: -1.223 local terms energy: -88.215077 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -23.065 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -230.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788672 (E_RNA) where: Base-Base interactions energy: -146.009 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.088 local terms energy: -84.691446 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -200.952148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.952148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.952148 (E_RNA) where: Base-Base interactions energy: -129.704 where: short stacking energy: -63.149 Base-Backbone interact. energy: -0.165 local terms energy: -71.082649 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -147.642355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.642355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.642355 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.029 local terms energy: -65.869882 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -126.493718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.493718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.493718 (E_RNA) where: Base-Base interactions energy: -65.647 where: short stacking energy: -43.791 Base-Backbone interact. energy: -1.277 local terms energy: -59.569380 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -105.907663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907663 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.581 local terms energy: -61.497087 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -99.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651166 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -31.706 Base-Backbone interact. energy: -0.375 local terms energy: -61.425649 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -4.833 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -89.392201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.392201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392201 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.018 local terms energy: -59.370909 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -4.830 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -85.025073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.025073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.025073 (E_RNA) where: Base-Base interactions energy: -34.754 where: short stacking energy: -26.707 Base-Backbone interact. energy: -1.084 local terms energy: -49.186714 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: 0.787 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -85.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221218 (E_RNA) where: Base-Base interactions energy: -29.165 where: short stacking energy: -22.319 Base-Backbone interact. energy: -1.222 local terms energy: -54.833951 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -5.236 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -258.712628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.712628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.712628 (E_RNA) where: Base-Base interactions energy: -164.432 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.356 local terms energy: -93.925157 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -223.162263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162263 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -70.597 Base-Backbone interact. energy: 0.718 local terms energy: -86.358860 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.319 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -221.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051027 (E_RNA) where: Base-Base interactions energy: -139.145 where: short stacking energy: -58.690 Base-Backbone interact. energy: -0.011 local terms energy: -81.894396 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -147.068586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.068586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.068586 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -54.847 Base-Backbone interact. energy: -0.031 local terms energy: -69.960211 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -11.018 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -141.112615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.112615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.112615 (E_RNA) where: Base-Base interactions energy: -75.181 where: short stacking energy: -52.286 Base-Backbone interact. energy: 1.093 local terms energy: -67.024681 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -108.263589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.263589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.263589 (E_RNA) where: Base-Base interactions energy: -41.077 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.153 local terms energy: -67.033423 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -8.856 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: 483 Temperature: 1.200000 Total energy: -105.008059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.008059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008059 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.187 local terms energy: -62.002075 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -96.776346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.776346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776346 (E_RNA) where: Base-Base interactions energy: -35.971 where: short stacking energy: -27.527 Base-Backbone interact. energy: -0.173 local terms energy: -60.632460 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -88.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.830376 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.310 local terms energy: -53.276284 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -5.910 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -92.809988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.809988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.809988 (E_RNA) where: Base-Base interactions energy: -34.096 where: short stacking energy: -34.096 Base-Backbone interact. energy: 0.127 local terms energy: -58.841000 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -245.372763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.372763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.372763 (E_RNA) where: Base-Base interactions energy: -158.981 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.497 local terms energy: -85.894188 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -228.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.298196 (E_RNA) where: Base-Base interactions energy: -147.793 where: short stacking energy: -57.872 Base-Backbone interact. energy: -1.121 local terms energy: -79.383486 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -234.048565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.048565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.048565 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.051 local terms energy: -86.737087 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -25.330 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -170.427649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.427649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.427649 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -55.254 Base-Backbone interact. energy: -1.965 local terms energy: -78.174991 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -15.879 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -120.259342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.259342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.259342 (E_RNA) where: Base-Base interactions energy: -54.288 where: short stacking energy: -53.046 Base-Backbone interact. energy: -1.312 local terms energy: -64.659486 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -119.186835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.186835 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.162 local terms energy: -70.774165 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -118.572528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572528 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.061 local terms energy: -52.525934 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -3.357 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -97.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.199575 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -33.004 Base-Backbone interact. energy: -1.776 local terms energy: -57.563041 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -5.640 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -95.761549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.761549 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -42.930 Base-Backbone interact. energy: -0.028 local terms energy: -52.803878 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -8.378 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -9.824 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -92.895054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.895054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.895054 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.117 local terms energy: -57.616289 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -5.884 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -239.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.406314 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -69.984 Base-Backbone interact. energy: -1.395 local terms energy: -87.661038 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -228.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269330 (E_RNA) where: Base-Base interactions energy: -137.853 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.041 local terms energy: -90.375653 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -221.596037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.596037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.596037 (E_RNA) where: Base-Base interactions energy: -135.052 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.035 local terms energy: -86.508541 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -122.179681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.179681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.179681 (E_RNA) where: Base-Base interactions energy: -49.595 where: short stacking energy: -49.595 Base-Backbone interact. energy: 0.163 local terms energy: -72.747062 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -160.708480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.708480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.708480 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.299 local terms energy: -71.500952 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -114.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.159369 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.729 local terms energy: -70.336917 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.807 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -111.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653974 (E_RNA) where: Base-Base interactions energy: -50.069 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.153 local terms energy: -61.431907 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -5.910 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -91.735221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.735221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.735221 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -23.701 Base-Backbone interact. energy: -0.178 local terms energy: -60.202344 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 1.074 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -91.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.197713 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.533 local terms energy: -56.617294 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -81.223935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.223935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.223935 (E_RNA) where: Base-Base interactions energy: -25.823 where: short stacking energy: -25.823 Base-Backbone interact. energy: -0.060 local terms energy: -55.340810 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -2.098 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) out arg RESULTS//1/terramut-57cb2a38_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -244.811342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811342 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.060 local terms energy: -86.924391 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -232.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.922004 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -69.171 Base-Backbone interact. energy: -0.061 local terms energy: -88.160268 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -20.668 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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -228.882640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.882640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882640 (E_RNA) where: Base-Base interactions energy: -144.802 where: short stacking energy: -68.220 Base-Backbone interact. energy: 0.658 local terms energy: -84.738975 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -19.604 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -153.504565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.504565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.504565 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -52.913 Base-Backbone interact. energy: -0.088 local terms energy: -72.816998 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -112.022950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.022950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.022950 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -29.478 Base-Backbone interact. energy: -0.172 local terms energy: -66.907564 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -103.698176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.698176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698176 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.101 local terms energy: -59.615426 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -93.748012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.748012 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.150 local terms energy: -54.454839 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -105.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261226 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -41.243 Base-Backbone interact. energy: -0.219 local terms energy: -63.535778 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -84.022504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.022504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.022504 (E_RNA) where: Base-Base interactions energy: -25.648 where: short stacking energy: -24.622 Base-Backbone interact. energy: -0.088 local terms energy: -58.285960 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -4.788 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -88.490216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.490216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.490216 (E_RNA) where: Base-Base interactions energy: -39.846 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.093 local terms energy: -48.550722 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.202 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)